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PUBCHEM-ZINC02766944

 MMsINC code: MMs02920458
Type: Neutral
Formula: C12H11ClN4O3
SMILES:   Clc1ccccc1NC(=O)c1n(ncc1[N+](=O)[O-])CC
InChI:   InChI=1/C12H11ClN4O3/c1-2-16-11(10(7-14-16)17(19)20)12(18)15-9-6-4-3-5-8(9)13/h3-7H,2H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.698 g/mol  logS: -3.68957  SlogP: 2.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143006  Sterimol/B1: 2.53239  Sterimol/B2: 2.59631  Sterimol/B3: 5.90503
  Sterimol/B4: 8.29834  Sterimol/L: 13.3181 
 
 Surface and Volume Properties
  Accessible surface: 484.595  Positive charged surface: 236.944  Negative charged surface: 247.651  Volume: 247.125
  Hydrophobic surface: 348.511  Hydrophilic surface: 136.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.