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NCID-ZINC00075400

 MMsINC code: MMs02213375
Type: Neutral
Formula: C15H10N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C(\C#N)/c1ccccc1
InChI:   InChI=1/C15H10N2O2/c16-11-14(13-6-2-1-3-7-13)9-12-5-4-8-15(10-12)17(18)19/h1-10H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -4.80935  SlogP: 3.65898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768184  Sterimol/B1: 3.59368  Sterimol/B2: 3.86896  Sterimol/B3: 4.17386
  Sterimol/B4: 5.1248  Sterimol/L: 15.3704 
 
 Surface and Volume Properties
  Accessible surface: 476.176  Positive charged surface: 206.487  Negative charged surface: 269.689  Volume: 236.5
  Hydrophobic surface: 337.955  Hydrophilic surface: 138.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.