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IBS-ZINC06757241

 MMsINC code: MMs01968391
Type: Neutral
Formula: C15H9ClN2O2
SMILES:   Clc1cc2N(Cc3cc(ccc3)C#N)C(Oc2cc1)=O
InChI:   InChI=1/C15H9ClN2O2/c16-12-4-5-14-13(7-12)18(15(19)20-14)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2

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Potential Energy
Epot(MMFF94)=53.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.702 g/mol  logS: -4.90949  SlogP: 3.99708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121146  Sterimol/B1: 2.49989  Sterimol/B2: 4.38801  Sterimol/B3: 4.4218
  Sterimol/B4: 6.70702  Sterimol/L: 12.3283 
 
 Surface and Volume Properties
  Accessible surface: 481.537  Positive charged surface: 215.564  Negative charged surface: 265.973  Volume: 250.5
  Hydrophobic surface: 330.018  Hydrophilic surface: 151.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.