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CHEMBLOCK-ZINC01235098

 MMsINC code: MMs00517842
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1cc(c2[nH]ncc2c1)C
InChI:   InChI=1/C8H7N3O2/c1-5-2-7(11(12)13)3-6-4-9-10-8(5)6/h2-4H,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=50.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.6183  SlogP: 1.77952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190767  Sterimol/B1: 2.10259  Sterimol/B2: 2.30747  Sterimol/B3: 2.51225
  Sterimol/B4: 7.29767  Sterimol/L: 10.1678 
 
 Surface and Volume Properties
  Accessible surface: 345.844  Positive charged surface: 170.523  Negative charged surface: 169.508  Volume: 155.5
  Hydrophobic surface: 209.719  Hydrophilic surface: 136.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.