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PUBCHEM-ZINC04199594

 MMsINC code: MMs03098486
Type: Neutral
Formula: C19H20ClN7O
SMILES:   Clc1cc(\C=N\Nc2nc(nc(n2)NCc2ccccc2)N(C)C)c(O)cc1
InChI:   InChI=1/C19H20ClN7O/c1-27(2)19-24-17(21-11-13-6-4-3-5-7-13)23-18(25-19)26-22-12-14-10-15(20)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,21,23,24,25,26)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.87 g/mol  logS: -5.74156  SlogP: 3.6211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441803  Sterimol/B1: 3.59892  Sterimol/B2: 3.63675  Sterimol/B3: 3.90304
  Sterimol/B4: 11.434  Sterimol/L: 17.5271 
 
 Surface and Volume Properties
  Accessible surface: 692.355  Positive charged surface: 461.497  Negative charged surface: 230.857  Volume: 373.375
  Hydrophobic surface: 562.169  Hydrophilic surface: 130.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.