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PUBCHEM-ZINC04472691

 MMsINC code: MMs03123985
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccc(cc1)\C=C/C(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C16H12ClN3O/c17-13-5-1-11(2-6-13)3-8-16(21)19-14-7-4-12-10-18-20-15(12)9-14/h1-10H,(H,18,20)(H,19,21)/b8-3-

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Potential Energy
Epot(MMFF94)=96.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -4.8777  SlogP: 3.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705121  Sterimol/B1: 2.38487  Sterimol/B2: 4.33365  Sterimol/B3: 5.13566
  Sterimol/B4: 5.68534  Sterimol/L: 14.5182 
 
 Surface and Volume Properties
  Accessible surface: 521.372  Positive charged surface: 277.171  Negative charged surface: 238.523  Volume: 268.875
  Hydrophobic surface: 432.537  Hydrophilic surface: 88.835
 
 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: no related molecules available.