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CHEMBLOCK-ZINC00528081

 MMsINC code: MMs00505107
Type: Neutral
Formula: C14H11ClN4O
SMILES:   Clc1ccc(Oc2nnnn2-c2ccccc2)cc1C
InChI:   InChI=1/C14H11ClN4O/c1-10-9-12(7-8-13(10)15)20-14-16-17-18-19(14)11-5-3-2-4-6-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.722 g/mol  logS: -4.33254  SlogP: 3.41642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216919  Sterimol/B1: 2.33629  Sterimol/B2: 2.5928  Sterimol/B3: 2.91192
  Sterimol/B4: 7.20018  Sterimol/L: 15.4259 
 
 Surface and Volume Properties
  Accessible surface: 496.709  Positive charged surface: 210.116  Negative charged surface: 252.534  Volume: 253.375
  Hydrophobic surface: 453.627  Hydrophilic surface: 43.082
 
 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.