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ASINEX-ZINC00418313

 MMsINC code: MMs00132397
Type: Neutral
Formula: C12H10ClN3O2
SMILES:   Clc1cc(NC(=O)c2nccnc2)c(OC)cc1
InChI:   InChI=1/C12H10ClN3O2/c1-18-11-3-2-8(13)6-9(11)16-12(17)10-7-14-4-5-15-10/h2-7H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.684 g/mol  logS: -1.77618  SlogP: 2.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173482  Sterimol/B1: 2.37354  Sterimol/B2: 2.52111  Sterimol/B3: 2.79324
  Sterimol/B4: 8.64499  Sterimol/L: 13.8837 
 
 Surface and Volume Properties
  Accessible surface: 474.554  Positive charged surface: 315.384  Negative charged surface: 159.17  Volume: 230.5
  Hydrophobic surface: 398.053  Hydrophilic surface: 76.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.