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CHEMBLOCK-ZINC00049444

 MMsINC code: MMs00488419
Type: Tautomer
Formula: C20H15N3
SMILES:   [nH]1c(c(nc1-c1cccnc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H15N3/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)23-20(22-18)17-12-7-13-21-14-17/h1-14H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.361 g/mol  logS: -6.20698  SlogP: 4.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400435  Sterimol/B1: 2.82385  Sterimol/B2: 2.84733  Sterimol/B3: 3.32565
  Sterimol/B4: 9.23361  Sterimol/L: 14.8424 
 
 Surface and Volume Properties
  Accessible surface: 549.975  Positive charged surface: 338.594  Negative charged surface: 211.38  Volume: 299.625
  Hydrophobic surface: 513.409  Hydrophilic surface: 36.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Parent related molecule:


MMs00488418
CHEMBLOCK-ZINC00049444