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CHEMSTAR-ZINC04043675

 MMsINC code: MMs01089021
Type: Neutral
Formula: C10H13N3O7
SMILES:   OCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(CO)CO
InChI:   InChI=1/C10H13N3O7/c14-4-10(5-15,6-16)11-8-2-1-7(12(17)18)3-9(8)13(19)20/h1-3,11,14-16H,4-6H2

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Potential Energy
Epot(MMFF94)=158.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.228 g/mol  logS: -2.15418  SlogP: -0.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179805  Sterimol/B1: 2.59722  Sterimol/B2: 4.48504  Sterimol/B3: 4.59233
  Sterimol/B4: 6.77875  Sterimol/L: 13.7508 
 
 Surface and Volume Properties
  Accessible surface: 456.834  Positive charged surface: 241.387  Negative charged surface: 215.447  Volume: 225.25
  Hydrophobic surface: 167.251  Hydrophilic surface: 289.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.