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PUBCHEM-ZINC05974046

 MMsINC code: MMs03469643
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1)Cn1ccnc1
InChI:   InChI=1/C17H14ClN3O/c18-15-6-4-14(5-7-15)17(22)20-16-3-1-2-13(10-16)11-21-9-8-19-12-21/h1-10,12H,11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -4.35529  SlogP: 4.1035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765971  Sterimol/B1: 2.48727  Sterimol/B2: 3.49848  Sterimol/B3: 3.54367
  Sterimol/B4: 7.63549  Sterimol/L: 16.7456 
 
 Surface and Volume Properties
  Accessible surface: 554.304  Positive charged surface: 306.303  Negative charged surface: 248.001  Volume: 291.75
  Hydrophobic surface: 471.035  Hydrophilic surface: 83.269
 
 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.