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NCID-ZINC01564245

 MMsINC code: MMs02225933
Type: Neutral
Formula: C6H15N3O3
SMILES:   ONC1CC(NO)CC(NO)C1
InChI:   InChI=1/C6H15N3O3/c10-7-4-1-5(8-11)3-6(2-4)9-12/h4-12H,1-3H2/t4-,5-,6-

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Potential Energy
Epot(MMFF94)=57.9221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.204 g/mol  logS: 1.17106  SlogP: -0.7875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291751  Sterimol/B1: 2.42416  Sterimol/B2: 2.90015  Sterimol/B3: 4.01968
  Sterimol/B4: 6.61324  Sterimol/L: 10.2169 
 
 Surface and Volume Properties
  Accessible surface: 366.21  Positive charged surface: 270.769  Negative charged surface: 95.4408  Volume: 162.625
  Hydrophobic surface: 133.127  Hydrophilic surface: 233.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.