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ASINEX-ZINC04475636

 MMsINC code: MMs00339517
Type: Neutral
Formula: C15H11Cl2N4O4+
SMILES:   ClC(Cl)=C([n+]1ccn(c1)C=C)/C(/[N+](=O)[O-])=C\1/Oc2c(N/1O)cc
cc2
InChI:   InChI=1/C15H11Cl2N4O4/c1-2-18-7-8-19(9-18)12(14(16)17)13(21(23)24)15-20(22)10-5-3-4-6-11(10)25-15/h2-9,22H,1H2/q+1/b15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.183 g/mol  logS: -5.60636  SlogP: 3.3227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0973779  Sterimol/B1: 3.03691  Sterimol/B2: 3.44818  Sterimol/B3: 3.55565
  Sterimol/B4: 9.47047  Sterimol/L: 12.7261 
 
 Surface and Volume Properties
  Accessible surface: 551.408  Positive charged surface: 255.011  Negative charged surface: 296.397  Volume: 306.25
  Hydrophobic surface: 375.094  Hydrophilic surface: 176.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.