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CHEMDIV-ZINC06939194

 MMsINC code: MMs01065642
Type: Neutral
Formula: C20H19N7O3
SMILES:   o1nc(nc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)c1N)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N7O3/c1-12-3-5-13(6-4-12)19-23-20(30-25-19)17-18(21)27(26-24-17)11-16(28)22-14-7-9-15(29-2)10-8-14/h3-10H,11,21H2,1-2H3,(H,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.418 g/mol  logS: -6.40955  SlogP: 2.79942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368321  Sterimol/B1: 3.39689  Sterimol/B2: 3.57886  Sterimol/B3: 4.20038
  Sterimol/B4: 6.45365  Sterimol/L: 23.0895 
 
 Surface and Volume Properties
  Accessible surface: 706.38  Positive charged surface: 419.492  Negative charged surface: 286.889  Volume: 369
  Hydrophobic surface: 500.29  Hydrophilic surface: 206.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.