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PUBCHEM-ZINC00027048

 MMsINC code: MMs02627024
Type: Neutral
Formula: C14H15N3O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1cc([N+](=O)[O-])ccc1)C)CC
InChI:   InChI=1/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=84.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.66474  SlogP: 2.57404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910049  Sterimol/B1: 2.30026  Sterimol/B2: 3.31222  Sterimol/B3: 5.15637
  Sterimol/B4: 5.77478  Sterimol/L: 16.2731 
 
 Surface and Volume Properties
  Accessible surface: 537.792  Positive charged surface: 280.205  Negative charged surface: 257.586  Volume: 264.875
  Hydrophobic surface: 382.128  Hydrophilic surface: 155.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.