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CHEMBRIDGE-ZINC00037049

 MMsINC code: MMs00584026
Type: Neutral
Formula: C11H8N4O2
SMILES:   O=[N+]([O-])c1ncn(c1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C11H8N4O2/c12-5-9-1-3-10(4-2-9)6-14-7-11(13-8-14)15(16)17/h1-4,7-8H,6H2

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Potential Energy
Epot(MMFF94)=69.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.211 g/mol  logS: -3.10343  SlogP: 1.97768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13841  Sterimol/B1: 2.71591  Sterimol/B2: 3.58476  Sterimol/B3: 3.85841
  Sterimol/B4: 5.36042  Sterimol/L: 14.1796 
 
 Surface and Volume Properties
  Accessible surface: 426.641  Positive charged surface: 204.7  Negative charged surface: 221.941  Volume: 205.375
  Hydrophobic surface: 207.965  Hydrophilic surface: 218.676
 
 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.