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ASINEX-ZINC00125389

 MMsINC code: MMs00079157
Type: Neutral
Formula: C14H10N2O2
SMILES:   Oc1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=85.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -3.5974  SlogP: 2.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277691  Sterimol/B1: 2.46656  Sterimol/B2: 2.53942  Sterimol/B3: 3.06043
  Sterimol/B4: 5.39532  Sterimol/L: 14.8521 
 
 Surface and Volume Properties
  Accessible surface: 447.167  Positive charged surface: 258.299  Negative charged surface: 188.868  Volume: 220.125
  Hydrophobic surface: 320.601  Hydrophilic surface: 126.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.