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PUBCHEM-ZINC05116581

 MMsINC code: MMs03204305
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1CC(NC1c1ncc([N+](=O)[O-])n1C)(CO)CO
InChI:   InChI=1/C9H14N4O5/c1-12-6(13(16)17)2-10-7(12)8-11-9(3-14,4-15)5-18-8/h2,8,11,14-15H,3-5H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: -0.32405  SlogP: -0.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125009  Sterimol/B1: 2.03242  Sterimol/B2: 3.44686  Sterimol/B3: 3.47086
  Sterimol/B4: 5.99195  Sterimol/L: 13.4754 
 
 Surface and Volume Properties
  Accessible surface: 449.322  Positive charged surface: 331.741  Negative charged surface: 117.581  Volume: 217.5
  Hydrophobic surface: 258.936  Hydrophilic surface: 190.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.