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CHEMBLOCK-ZINC04744925

 MMsINC code: MMs00576108
Type: Neutral
Formula: C21H19N5O2
SMILES:   o1nccc1-c1ccc(NC(=O)c2nc3n(nc(c3c(c2)C2CC2)C)C)cc1
InChI:   InChI=1/C21H19N5O2/c1-12-19-16(13-3-4-13)11-17(24-20(19)26(2)25-12)21(27)23-15-7-5-14(6-8-15)18-9-10-22-28-18/h5-11,13H,3-4H2,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -6.42068  SlogP: 4.42062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016275  Sterimol/B1: 2.57891  Sterimol/B2: 3.2543  Sterimol/B3: 5.79498
  Sterimol/B4: 5.85487  Sterimol/L: 19.7943 
 
 Surface and Volume Properties
  Accessible surface: 645.148  Positive charged surface: 405.14  Negative charged surface: 234.999  Volume: 352.375
  Hydrophobic surface: 509.277  Hydrophilic surface: 135.871
 
 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.