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PUBCHEM-ZINC05985006

 MMsINC code: MMs03477394
Type: Neutral
Formula: C15H11ClN2O2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/C(=NNC/1=O)C
InChI:   InChI=1/C15H11ClN2O2/c1-9-13(15(19)18-17-9)8-12-5-6-14(20-12)10-3-2-4-11(16)7-10/h2-8H,1H3,(H,18,19)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.718 g/mol  logS: -5.6217  SlogP: 3.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484771  Sterimol/B1: 2.12196  Sterimol/B2: 3.29708  Sterimol/B3: 4.11307
  Sterimol/B4: 6.09046  Sterimol/L: 15.2886 
 
 Surface and Volume Properties
  Accessible surface: 484.125  Positive charged surface: 225.217  Negative charged surface: 258.908  Volume: 254.75
  Hydrophobic surface: 358.421  Hydrophilic surface: 125.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.