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PUBCHEM-ZINC04676578

 MMsINC code: MMs03153039
Type: Neutral
Formula: C11H11ClN4O5
SMILES:   Clc1cc(NCCCOC(=O)C)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C11H11ClN4O5/c1-6(17)20-4-2-3-13-8-5-7(12)9-10(15-21-14-9)11(8)16(18)19/h5,13H,2-4H2,1H3

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Potential Energy
Epot(MMFF94)=97.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.685 g/mol  logS: -3.77781  SlogP: 2.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167456  Sterimol/B1: 2.8591  Sterimol/B2: 2.87129  Sterimol/B3: 4.4947
  Sterimol/B4: 5.97304  Sterimol/L: 16.9868 
 
 Surface and Volume Properties
  Accessible surface: 525.939  Positive charged surface: 246.052  Negative charged surface: 279.887  Volume: 249.875
  Hydrophobic surface: 293.918  Hydrophilic surface: 232.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.