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NCID-ZINC01555719

 MMsINC code: MMs02219349
Type: Neutral
Formula: C12H7N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C\C=C(C#N)C#N
InChI:   InChI=1/C12H7N3O2/c13-8-11(9-14)5-1-3-10-4-2-6-12(7-10)15(16)17/h1-7H/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.207 g/mol  logS: -4.55154  SlogP: 2.58157  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.99319e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.65298
  Sterimol/B4: 5.95657  Sterimol/L: 15.6281 
 
 Surface and Volume Properties
  Accessible surface: 444.221  Positive charged surface: 163.75  Negative charged surface: 280.471  Volume: 209.5
  Hydrophobic surface: 212.038  Hydrophilic surface: 232.183
 
 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.