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ASINEX-ZINC04413205

 MMsINC code: MMs00334151
Type: Neutral
Formula: C17H13ClN2O
SMILES:   Clc1ccccc1C(=O)Nc1c2nc(ccc2ccc1)C
InChI:   InChI=1/C17H13ClN2O/c1-11-9-10-12-5-4-8-15(16(12)19-11)20-17(21)13-6-2-3-7-14(13)18/h2-10H,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.757 g/mol  logS: -4.99109  SlogP: 4.44892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172844  Sterimol/B1: 1.969  Sterimol/B2: 2.86288  Sterimol/B3: 2.90352
  Sterimol/B4: 8.81994  Sterimol/L: 14.5865 
 
 Surface and Volume Properties
  Accessible surface: 519.796  Positive charged surface: 268.106  Negative charged surface: 246.372  Volume: 275.625
  Hydrophobic surface: 484.156  Hydrophilic surface: 35.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.