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PUBCHEM-ZINC05060904

 MMsINC code: MMs03195112
Type: Neutral
Formula: C11H15N3O4
SMILES:   O(CCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H15N3O4/c1-18-8-2-7-12-11(15)13-9-3-5-10(6-4-9)14(16)17/h3-6H,2,7-8H2,1H3,(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=38.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -2.56283  SlogP: 1.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145437  Sterimol/B1: 2.58441  Sterimol/B2: 2.90369  Sterimol/B3: 3.54942
  Sterimol/B4: 4.32673  Sterimol/L: 18.6775 
 
 Surface and Volume Properties
  Accessible surface: 499.748  Positive charged surface: 322.08  Negative charged surface: 177.668  Volume: 232.625
  Hydrophobic surface: 342.83  Hydrophilic surface: 156.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.