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


ASINEX-ZINC04418012

 MMsINC code: MMs00335066
Type: Neutral
Formula: C19H18N6O3
SMILES:   O(C)c1ccccc1NC=1NC(=NC2(N=1)c1c(N(C(=O)C)C2=O)cccc1)N
InChI:   InChI=1/C19H18N6O3/c1-11(26)25-14-9-5-3-7-12(14)19(16(25)27)23-17(20)22-18(24-19)21-13-8-4-6-10-15(13)28-2/h3-10H,1-2H3,(H4,20,21,22,23,24)/t19-/m1/s1

Download   format file 
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)=71.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.392 g/mol  logS: -4.61494  SlogP: 1.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267755  Sterimol/B1: 2.00537  Sterimol/B2: 4.31258  Sterimol/B3: 7.50497
  Sterimol/B4: 8.8694  Sterimol/L: 14.5502 
 
 Surface and Volume Properties
  Accessible surface: 621.841  Positive charged surface: 407.75  Negative charged surface: 214.091  Volume: 339.25
  Hydrophobic surface: 431.454  Hydrophilic surface: 190.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.