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CHEMDIV-ZINC06745538

 MMsINC code: MMs01008950
Type: Neutral
Formula: C19H21N7O2
SMILES:   O(c1nnc(OCC=C)cc1)c1nc(nc(n1)N(C)C)Nc1ccc(cc1)C
InChI:   InChI=1/C19H21N7O2/c1-5-12-27-15-10-11-16(25-24-15)28-19-22-17(21-18(23-19)26(3)4)20-14-8-6-13(2)7-9-14/h5-11H,1,12H2,2-4H3,(H,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.424 g/mol  logS: -5.96359  SlogP: 3.13672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207992  Sterimol/B1: 2.55343  Sterimol/B2: 2.69888  Sterimol/B3: 3.22444
  Sterimol/B4: 10.378  Sterimol/L: 17.3915 
 
 Surface and Volume Properties
  Accessible surface: 689.885  Positive charged surface: 472.567  Negative charged surface: 217.319  Volume: 361.25
  Hydrophobic surface: 516.449  Hydrophilic surface: 173.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.