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CHEMBLOCK-ZINC04625781

 MMsINC code: MMs00565619
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(cc2)Cn2ccnc2)cc1
InChI:   InChI=1/C18H16ClN3O2/c19-15-3-7-17(8-4-15)24-12-18(23)21-16-5-1-14(2-6-16)11-22-10-9-20-13-22/h1-10,13H,11-12H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -4.43211  SlogP: 3.8687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335103  Sterimol/B1: 2.72497  Sterimol/B2: 3.06351  Sterimol/B3: 4.20734
  Sterimol/B4: 5.07608  Sterimol/L: 20.5524 
 
 Surface and Volume Properties
  Accessible surface: 603.424  Positive charged surface: 351.771  Negative charged surface: 251.653  Volume: 315.625
  Hydrophobic surface: 503.463  Hydrophilic surface: 99.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.