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PUBCHEM-ZINC00383430

 MMsINC code: MMs02668341
Type: Neutral
Formula: C15H15ClN4O
SMILES:   Clc1cc(-n2nc3c(c2C)c(nnc3OCC)C)ccc1
InChI:   InChI=1/C15H15ClN4O/c1-4-21-15-14-13(9(2)17-18-15)10(3)20(19-14)12-7-5-6-11(16)8-12/h5-8H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.765 g/mol  logS: -4.17007  SlogP: 3.48444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415964  Sterimol/B1: 2.69849  Sterimol/B2: 3.60939  Sterimol/B3: 3.83984
  Sterimol/B4: 8.56466  Sterimol/L: 15.0451 
 
 Surface and Volume Properties
  Accessible surface: 539.84  Positive charged surface: 285.329  Negative charged surface: 248.258  Volume: 277.125
  Hydrophobic surface: 438.733  Hydrophilic surface: 101.107
 
 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.