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IBS-ZINC05186673

 MMsINC code: MMs01928413
Type: Neutral
Formula: C18H11ClN6O
SMILES:   Clc1ccc(-n2ncc3-c4n(C=Nc23)c(nn4)-c2cc(O)ccc2)cc1
InChI:   InChI=1/C18H11ClN6O/c19-12-4-6-13(7-5-12)25-17-15(9-21-25)18-23-22-16(24(18)10-20-17)11-2-1-3-14(26)8-11/h1-10,26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.78 g/mol  logS: -6.64294  SlogP: 3.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148942  Sterimol/B1: 2.12889  Sterimol/B2: 2.85437  Sterimol/B3: 3.38537
  Sterimol/B4: 7.7003  Sterimol/L: 18.3467 
 
 Surface and Volume Properties
  Accessible surface: 577.091  Positive charged surface: 276.915  Negative charged surface: 300.176  Volume: 310.125
  Hydrophobic surface: 441.919  Hydrophilic surface: 135.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.