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ASINEX-ZINC04322933

 MMsINC code: MMs00326014
Type: Neutral
Formula: C12H8ClN3O4
SMILES:   Clc1ccc(cc1)\C=C\C=1NC(=O)NC(=O)C=1[N+](=O)[O-]
InChI:   InChI=1/C12H8ClN3O4/c13-8-4-1-7(2-5-8)3-6-9-10(16(19)20)11(17)15-12(18)14-9/h1-6H,(H2,14,15,17,18)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.666 g/mol  logS: -4.54612  SlogP: 1.6809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000614581  Sterimol/B1: 2.097  Sterimol/B2: 2.24615  Sterimol/B3: 3.22724
  Sterimol/B4: 6.40966  Sterimol/L: 15.1341 
 
 Surface and Volume Properties
  Accessible surface: 466.993  Positive charged surface: 176.06  Negative charged surface: 290.933  Volume: 232.625
  Hydrophobic surface: 248.253  Hydrophilic surface: 218.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.