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PUBCHEM-ZINC03158068

 MMsINC code: MMs03002816
Type: Neutral
Formula: C12H15N3O4
SMILES:   OCc1nc2cc([N+](=O)[O-])ccc2n1CCCCO
InChI:   InChI=1/C12H15N3O4/c16-6-2-1-5-14-11-4-3-9(15(18)19)7-10(11)13-12(14)8-17/h3-4,7,16-17H,1-2,5-6,8H2

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Potential Energy
Epot(MMFF94)=44.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.29266  SlogP: 1.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649336  Sterimol/B1: 2.6048  Sterimol/B2: 2.73478  Sterimol/B3: 3.44792
  Sterimol/B4: 7.65923  Sterimol/L: 15.182 
 
 Surface and Volume Properties
  Accessible surface: 491.026  Positive charged surface: 297.743  Negative charged surface: 193.283  Volume: 240.5
  Hydrophobic surface: 266.299  Hydrophilic surface: 224.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.