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CHEMBRIDGE-ZINC04865953

 MMsINC code: MMs00805167
Type: Neutral
Formula: C20H17N3O2
SMILES:   o1c2cccnc2nc1-c1ccc(NCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H17N3O2/c1-24-17-10-4-14(5-11-17)13-22-16-8-6-15(7-9-16)20-23-19-18(25-20)3-2-12-21-19/h2-12,22H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -6.76677  SlogP: 4.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245148  Sterimol/B1: 2.63756  Sterimol/B2: 3.39764  Sterimol/B3: 4.28129
  Sterimol/B4: 4.72368  Sterimol/L: 21.9798 
 
 Surface and Volume Properties
  Accessible surface: 614.824  Positive charged surface: 404.075  Negative charged surface: 210.75  Volume: 321.125
  Hydrophobic surface: 524.091  Hydrophilic surface: 90.733
 
 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.