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NCID-ZINC05339782

 MMsINC code: MMs02452662
Type: Neutral
Formula: C7H6N4O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2NC
InChI:   InChI=1/C7H6N4O4/c1-8-4-2-3-5(10(12)13)6-7(4)11(14)15-9-6/h2-3,8H,1H3

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Potential Energy
Epot(MMFF94)=112.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.149 g/mol  logS: -2.75951  SlogP: 0.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134225  Sterimol/B1: 2.37372  Sterimol/B2: 2.37639  Sterimol/B3: 3.29589
  Sterimol/B4: 5.86053  Sterimol/L: 11.7084 
 
 Surface and Volume Properties
  Accessible surface: 357.813  Positive charged surface: 154.922  Negative charged surface: 202.89  Volume: 158.625
  Hydrophobic surface: 184.292  Hydrophilic surface: 173.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.