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PUBCHEM-ZINC00576865

 MMsINC code: MMs02708533
Type: Neutral
Formula: C13H9Cl2N3O
SMILES:   Clc1cccc(Cl)c1OCc1nc2n(c1)C=CC=N2
InChI:   InChI=1/C13H9Cl2N3O/c14-10-3-1-4-11(15)12(10)19-8-9-7-18-6-2-5-16-13(18)17-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.141 g/mol  logS: -4.50288  SlogP: 4.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606871  Sterimol/B1: 3.52689  Sterimol/B2: 3.64152  Sterimol/B3: 4.74801
  Sterimol/B4: 4.7514  Sterimol/L: 15.79 
 
 Surface and Volume Properties
  Accessible surface: 490.808  Positive charged surface: 232.615  Negative charged surface: 258.193  Volume: 249.75
  Hydrophobic surface: 391.534  Hydrophilic surface: 99.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.