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CHEMBRIDGE-ZINC00250799

 MMsINC code: MMs00598277
Type: Neutral
Formula: C14H10Cl2N2O3
SMILES:   Clc1c(cccc1Cl)\C=N\NC(=O)c1cc(O)cc(O)c1
InChI:   InChI=1/C14H10Cl2N2O3/c15-12-3-1-2-8(13(12)16)7-17-18-14(21)9-4-10(19)6-11(20)5-9/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)=92.5216 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: 0.00222488  Sterimol/B1: 2.11456  Sterimol/B2: 2.27816  Sterimol/B3: 3.43033
  Sterimol/B4: 6.03844  Sterimol/L: 16.4891 
 
 Surface and Volume Properties
  Accessible surface: 526.067  Positive charged surface: 256.057  Negative charged surface: 270.009  Volume: 267.75
  Hydrophobic surface: 360.607  Hydrophilic surface: 165.46
 
 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.