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NCID-ZINC01690854

 MMsINC code: MMs02323057
Type: Neutral
Formula: C11H7N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)C(=C(C#N)C#N)C
InChI:   InChI=1/C11H7N3O2/c1-8(10(6-12)7-13)9-3-2-4-11(5-9)14(15)16/h2-5H,1H3

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Potential Energy
Epot(MMFF94)=54.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.196 g/mol  logS: -3.74922  SlogP: 2.41547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148917  Sterimol/B1: 2.47692  Sterimol/B2: 3.17706  Sterimol/B3: 5.16797
  Sterimol/B4: 5.27701  Sterimol/L: 12.7548 
 
 Surface and Volume Properties
  Accessible surface: 409.625  Positive charged surface: 166.485  Negative charged surface: 243.14  Volume: 196.625
  Hydrophobic surface: 196.504  Hydrophilic surface: 213.121
 
 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.