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MAYBRIDGE-ZINC00159445

 MMsINC code: MMs02143808
Type: Neutral
Formula: C13H12ClN5O
SMILES:   Clc1ccccc1Cn1nnc2c1ncnc2OCC
InChI:   InChI=1/C13H12ClN5O/c1-2-20-13-11-12(15-8-16-13)19(18-17-11)7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.726 g/mol  logS: -3.90907  SlogP: 2.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099457  Sterimol/B1: 2.93767  Sterimol/B2: 3.37101  Sterimol/B3: 4.84492
  Sterimol/B4: 5.1835  Sterimol/L: 15.1265 
 
 Surface and Volume Properties
  Accessible surface: 495.952  Positive charged surface: 300.446  Negative charged surface: 195.506  Volume: 254.125
  Hydrophobic surface: 352.222  Hydrophilic surface: 143.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.