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ASINEX-ZINC00094390

 MMsINC code: MMs00073834
Type: Neutral
Formula: C13H13ClN4O4
SMILES:   Clc1cc(NC(=O)Cn2c(ncc2[N+](=O)[O-])C)ccc1OC
InChI:   InChI=1/C13H13ClN4O4/c1-8-15-6-13(18(20)21)17(8)7-12(19)16-9-3-4-11(22-2)10(14)5-9/h3-6H,7H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.724 g/mol  logS: -3.75799  SlogP: 2.66682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11418  Sterimol/B1: 2.14203  Sterimol/B2: 2.92619  Sterimol/B3: 5.81772
  Sterimol/B4: 6.85614  Sterimol/L: 14.8177 
 
 Surface and Volume Properties
  Accessible surface: 537.16  Positive charged surface: 296.647  Negative charged surface: 240.513  Volume: 271.875
  Hydrophobic surface: 409.864  Hydrophilic surface: 127.296
 
 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.