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IBS-ZINC03833555

 MMsINC code: MMs01870955
Type: Neutral
Formula: C9H8N4O2
SMILES:   O=[N+]([O-])c1cc(ccc1N)-c1[nH]cnc1
InChI:   InChI=1/C9H8N4O2/c10-7-2-1-6(3-9(7)13(14)15)8-4-11-5-12-8/h1-5H,10H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=61.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.189 g/mol  logS: -2.89539  SlogP: 1.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0046754  Sterimol/B1: 2.38781  Sterimol/B2: 2.49001  Sterimol/B3: 2.75558
  Sterimol/B4: 6.06621  Sterimol/L: 12.1794 
 
 Surface and Volume Properties
  Accessible surface: 375.374  Positive charged surface: 217.122  Negative charged surface: 158.252  Volume: 176.25
  Hydrophobic surface: 202.235  Hydrophilic surface: 173.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.