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


CHEMBLOCK-ZINC04180289

 MMsINC code: MMs00545266
Type: Tautomer
Formula: C19H21N5O3
SMILES:   O=C(NCc1ccccc1)C(=O)NN\C(=C\C(=O)NCc1cccnc1)\C
InChI:   InChI=1/C19H21N5O3/c1-14(10-17(25)21-13-16-8-5-9-20-11-16)23-24-19(27)18(26)22-12-15-6-3-2-4-7-15/h2-11,23H,12-13H2,1H3,(H,21,25)(H,22,26)(H,24,27)/b14-10+

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)=95.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -2.66193  SlogP: 1.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317158  Sterimol/B1: 2.249  Sterimol/B2: 3.61376  Sterimol/B3: 3.63041
  Sterimol/B4: 9.81028  Sterimol/L: 20.9036 
 
 Surface and Volume Properties
  Accessible surface: 695.325  Positive charged surface: 436.102  Negative charged surface: 259.223  Volume: 352
  Hydrophobic surface: 504.673  Hydrophilic surface: 190.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00545265
CHEMBLOCK-ZINC04180289