logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMSTAR-ZINC04211206

 MMsINC code: MMs01111819
Type: Neutral
Formula: C25H19N5O4
SMILES:   o1c2c(nc1N\C(=N\C(=O)C(N1C(=O)c3c(cccc3)C1=O)Cc1ccccc1)\N)cc
cc2
InChI:   InChI=1/C25H19N5O4/c26-24(29-25-27-18-12-6-7-13-20(18)34-25)28-21(31)19(14-15-8-2-1-3-9-15)30-22(32)16-10-4-5-11-17(16)23(30)33/h1-13,19H,14H2,(H3,26,27,28,29,31)/t19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=68.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.458 g/mol  logS: -7.42157  SlogP: 2.98847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751715  Sterimol/B1: 2.47852  Sterimol/B2: 2.92525  Sterimol/B3: 5.3164
  Sterimol/B4: 10.4695  Sterimol/L: 18.6309 
 
 Surface and Volume Properties
  Accessible surface: 696.243  Positive charged surface: 386.502  Negative charged surface: 309.742  Volume: 408.125
  Hydrophobic surface: 498.45  Hydrophilic surface: 197.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.