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CHEMDIV-ZINC06737712

 MMsINC code: MMs01005961
Type: Neutral
Formula: C21H19N5O3
SMILES:   O1c2cc(NC(=O)CCC=3C(=Nc4n(nc5ncccc45)C=3C)C)ccc2OC1
InChI:   InChI=1/C21H19N5O3/c1-12-15(13(2)26-21(23-12)16-4-3-9-22-20(16)25-26)6-8-19(27)24-14-5-7-17-18(10-14)29-11-28-17/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.76732  SlogP: 3.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034088  Sterimol/B1: 2.16076  Sterimol/B2: 2.21602  Sterimol/B3: 4.50876
  Sterimol/B4: 6.90983  Sterimol/L: 21.7962 
 
 Surface and Volume Properties
  Accessible surface: 651.831  Positive charged surface: 405.1  Negative charged surface: 240.644  Volume: 354.75
  Hydrophobic surface: 490.985  Hydrophilic surface: 160.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.