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CHEMSTAR-ZINC00095635

 MMsINC code: MMs01072846
Type: Neutral
Formula: C14H10Cl2N2O3
SMILES:   Clc1c(cccc1Cl)\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C14H10Cl2N2O3/c15-11-3-1-2-8(13(11)16)7-17-18-14(21)10-5-4-9(19)6-12(10)20/h1-7,19-20H,(H,18,21)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.151 g/mol  logS: -4.28283  SlogP: 3.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0023557  Sterimol/B1: 2.17642  Sterimol/B2: 2.22992  Sterimol/B3: 2.96386
  Sterimol/B4: 6.0325  Sterimol/L: 17.0305 
 
 Surface and Volume Properties
  Accessible surface: 520.487  Positive charged surface: 258.309  Negative charged surface: 262.177  Volume: 268.875
  Hydrophobic surface: 369.47  Hydrophilic surface: 151.017
 
 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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Ions/Tautomers related molecules: no related molecules available.