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ASINEX-ZINC02478915

 MMsINC code: MMs00272650
Type: Neutral
Formula: C14H12N2O2
SMILES:   OC(=O)c1cc2c(cc1NCCC#N)cccc2
InChI:   InChI=1/C14H12N2O2/c15-6-3-7-16-13-9-11-5-2-1-4-10(11)8-12(13)14(17)18/h1-2,4-5,8-9,16H,3,7H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.28791  SlogP: 2.86358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120031  Sterimol/B1: 2.43875  Sterimol/B2: 2.46452  Sterimol/B3: 3.82952
  Sterimol/B4: 7.03945  Sterimol/L: 14.3368 
 
 Surface and Volume Properties
  Accessible surface: 465.763  Positive charged surface: 266.057  Negative charged surface: 188.635  Volume: 230.625
  Hydrophobic surface: 288.757  Hydrophilic surface: 177.006
 
 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


MMs00272651
ASINEX-ZINC02478915