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PUBCHEM-ZINC04927474

 MMsINC code: MMs03184692
Type: Neutral
Formula: C12H13ClN4O4
SMILES:   Clc1cc(Nc2[nH]c(nc2[N+](=O)[O-])C)c(OC)cc1OC
InChI:   InChI=1/C12H13ClN4O4/c1-6-14-11(12(15-6)17(18)19)16-8-4-7(13)9(20-2)5-10(8)21-3/h4-5,16H,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.713 g/mol  logS: -3.84951  SlogP: 3.04052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526367  Sterimol/B1: 2.57286  Sterimol/B2: 3.44948  Sterimol/B3: 4.26346
  Sterimol/B4: 7.28527  Sterimol/L: 13.9785 
 
 Surface and Volume Properties
  Accessible surface: 522.843  Positive charged surface: 299.066  Negative charged surface: 223.777  Volume: 260
  Hydrophobic surface: 383.997  Hydrophilic surface: 138.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.