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IFLAB-ZINC03866254

 MMsINC code: MMs02005899
Type: Ionized
Formula: C8H6N3O6-
SMILES:   O=C([O-])CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=85.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.151 g/mol  logS: -3.01809  SlogP: -0.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188804  Sterimol/B1: 2.51085  Sterimol/B2: 2.56202  Sterimol/B3: 2.6757
  Sterimol/B4: 6.5351  Sterimol/L: 13.2952 
 
 Surface and Volume Properties
  Accessible surface: 399.678  Positive charged surface: 133.744  Negative charged surface: 265.934  Volume: 181.625
  Hydrophobic surface: 143.363  Hydrophilic surface: 256.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02005898
IFLAB-ZINC03866254