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PUBCHEM-ZINC00984719

 MMsINC code: MMs02749677
Type: Neutral
Formula: C17H14Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C
InChI:   InChI=1/C17H14Cl2N2O2/c1-10(22)21-17(12-4-7-14(18)15(19)8-12)9-16(20-21)11-2-5-13(23)6-3-11/h2-8,17,23H,9H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.217 g/mol  logS: -4.87571  SlogP: 4.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125237  Sterimol/B1: 2.22468  Sterimol/B2: 3.8086  Sterimol/B3: 5.46565
  Sterimol/B4: 8.23206  Sterimol/L: 15.8061 
 
 Surface and Volume Properties
  Accessible surface: 570.849  Positive charged surface: 271.29  Negative charged surface: 299.559  Volume: 305
  Hydrophobic surface: 478.876  Hydrophilic surface: 91.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.