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KEYORGANICS-ZINC03128555

 MMsINC code: MMs02113116
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1ccccc1Oc1nc(ncc1OC)-c1ncccc1
InChI:   InChI=1/C16H12ClN3O2/c1-21-14-10-19-15(12-7-4-5-9-18-12)20-16(14)22-13-8-3-2-6-11(13)17/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.5627  SlogP: 3.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105998  Sterimol/B1: 2.1238  Sterimol/B2: 3.65493  Sterimol/B3: 4.69186
  Sterimol/B4: 9.95615  Sterimol/L: 13.8517 
 
 Surface and Volume Properties
  Accessible surface: 538.808  Positive charged surface: 339.1  Negative charged surface: 199.708  Volume: 283.375
  Hydrophobic surface: 499.384  Hydrophilic surface: 39.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.