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KEYORGANICS-ZINC01395029

MMsINC code: MMs02102467

Type: Neutral
Formula: C20H17N3O
SMILES:   O=C1N(c2n(nc(c2)C)-c2c1cccc2)C\C=C\c1ccccc1
InChI:   InChI=1/C20H17N3O/c1-15-14-19-22(13-7-10-16-8-3-2-4-9-16)20(24)17-11-5-6-12-18(17)23(19)21-15/h2-12,14H,13H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -4.65566  SlogP: 3.85432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113478  Sterimol/B1: 2.03716  Sterimol/B2: 3.87047  Sterimol/B3: 4.34068
  Sterimol/B4: 10.1554  Sterimol/L: 15.4159 
 
 Surface and Volume Properties
  Accessible surface: 576.084  Positive charged surface: 313.916  Negative charged surface: 262.168  Volume: 312.375
  Hydrophobic surface: 518.075  Hydrophilic surface: 58.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.