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CHEMBRIDGE-ZINC04951218

 MMsINC code: MMs00813760
Type: Neutral
Formula: C12H9IN4O2
SMILES:   Ic1ccc(N=NNc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C12H9IN4O2/c13-9-4-6-10(7-5-9)14-16-15-11-2-1-3-12(8-11)17(18)19/h1-8H,(H,14,15)

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Potential Energy
Epot(MMFF94)=65.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.134 g/mol  logS: -4.75672  SlogP: 4.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35327e-07  Sterimol/B1: 2.35732  Sterimol/B2: 2.35868  Sterimol/B3: 2.56234
  Sterimol/B4: 5.82581  Sterimol/L: 18.0019 
 
 Surface and Volume Properties
  Accessible surface: 513.593  Positive charged surface: 175.175  Negative charged surface: 338.418  Volume: 249.125
  Hydrophobic surface: 405.588  Hydrophilic surface: 108.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.