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PUBCHEM-ZINC05212242

 MMsINC code: MMs03224523
Type: Neutral
Formula: C7H8N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])c(NN)cc1C
InChI:   InChI=1/C7H8N4O4/c1-4-2-5(9-8)7(11(14)15)3-6(4)10(12)13/h2-3,9H,8H2,1H3

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Potential Energy
Epot(MMFF94)=90.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.165 g/mol  logS: -2.82662  SlogP: 1.09702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314422  Sterimol/B1: 2.4311  Sterimol/B2: 2.50269  Sterimol/B3: 2.61798
  Sterimol/B4: 6.78625  Sterimol/L: 10.6704 
 
 Surface and Volume Properties
  Accessible surface: 369.885  Positive charged surface: 157.093  Negative charged surface: 212.792  Volume: 168.75
  Hydrophobic surface: 140.746  Hydrophilic surface: 229.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.