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PUBCHEM-ZINC05161710

 MMsINC code: MMs03217167
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1cc2nccc(Nc3cc(CN)c(O)cc3)c2cc1
InChI:   InChI=1/C16H14ClN3O/c17-11-1-3-13-14(5-6-19-15(13)8-11)20-12-2-4-16(21)10(7-12)9-18/h1-8,21H,9,18H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -3.631  SlogP: 4.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543741  Sterimol/B1: 2.19726  Sterimol/B2: 3.73728  Sterimol/B3: 4.64879
  Sterimol/B4: 5.33418  Sterimol/L: 16.1387 
 
 Surface and Volume Properties
  Accessible surface: 517.223  Positive charged surface: 300.137  Negative charged surface: 211.242  Volume: 272.375
  Hydrophobic surface: 375.329  Hydrophilic surface: 141.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03217168
PUBCHEM-ZINC05161710