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PUBCHEM-ZINC06403834

 MMsINC code: MMs03708446
Type: Neutral
Formula: C11H9ClN4O4
SMILES:   Clc1nc(nn1-c1ccc([N+](=O)[O-])cc1)C(OCC)=O
InChI:   InChI=1/C11H9ClN4O4/c1-2-20-10(17)9-13-11(12)15(14-9)7-3-5-8(6-4-7)16(18)19/h3-6H,2H2,1H3

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Potential Energy
Epot(MMFF94)=104.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.67 g/mol  logS: -4.36827  SlogP: 2.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135829  Sterimol/B1: 2.86407  Sterimol/B2: 2.9711  Sterimol/B3: 4.09826
  Sterimol/B4: 4.6056  Sterimol/L: 17.5797 
 
 Surface and Volume Properties
  Accessible surface: 505.914  Positive charged surface: 219.07  Negative charged surface: 286.844  Volume: 239.125
  Hydrophobic surface: 299.399  Hydrophilic surface: 206.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.