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KEYORGANICS-ZINC01400759

 MMsINC code: MMs02106324
Type: Tautomer
Formula: C14H12Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1-n1nc(C)c(/C(/O)=C\C(=O)C)c1O
InChI:   InChI=1/C14H12Cl2N2O3/c1-7(19)5-12(20)13-8(2)17-18(14(13)21)11-4-3-9(15)6-10(11)16/h3-6,20-21H,1-2H3/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.167 g/mol  logS: -3.76224  SlogP: 3.68102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16355  Sterimol/B1: 2.2785  Sterimol/B2: 3.94529  Sterimol/B3: 4.49675
  Sterimol/B4: 7.94519  Sterimol/L: 14.5358 
 
 Surface and Volume Properties
  Accessible surface: 525.035  Positive charged surface: 239.126  Negative charged surface: 285.909  Volume: 274.75
  Hydrophobic surface: 429.047  Hydrophilic surface: 95.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02106321
KEYORGANICS-ZINC01400759