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NCID-ZINC05047656

 MMsINC code: MMs02432241
Type: Neutral
Formula: C13H9N5O2
SMILES:   O=[N+]([O-])c1ccc(NN=Nc2ccccc2C#N)cc1
InChI:   InChI=1/C13H9N5O2/c14-9-10-3-1-2-4-13(10)16-17-15-11-5-7-12(8-6-11)18(19)20/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=71.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.248 g/mol  logS: -4.11613  SlogP: 3.57728  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.18979e-07  Sterimol/B1: 2.09862  Sterimol/B2: 2.10146  Sterimol/B3: 3.13183
  Sterimol/B4: 6.69326  Sterimol/L: 16.2477 
 
 Surface and Volume Properties
  Accessible surface: 498.889  Positive charged surface: 210.032  Negative charged surface: 288.857  Volume: 240.625
  Hydrophobic surface: 315.498  Hydrophilic surface: 183.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.