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MAYBRIDGE-ZINC00157809

 MMsINC code: MMs02143421
Type: Neutral
Formula: C16H18ClN5O2
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)c2ncccn2)c(OC)cc1
InChI:   InChI=1/C16H18ClN5O2/c1-24-14-4-3-12(17)11-13(14)20-16(23)22-9-7-21(8-10-22)15-18-5-2-6-19-15/h2-6,11H,7-10H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.806 g/mol  logS: -3.48206  SlogP: 2.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435967  Sterimol/B1: 2.48389  Sterimol/B2: 3.2534  Sterimol/B3: 3.90502
  Sterimol/B4: 8.5695  Sterimol/L: 17.3224 
 
 Surface and Volume Properties
  Accessible surface: 591.323  Positive charged surface: 429.856  Negative charged surface: 161.467  Volume: 313.5
  Hydrophobic surface: 521.645  Hydrophilic surface: 69.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.