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CHEMBRIDGE-ZINC01066236

 MMsINC code: MMs00657048
Type: Neutral
Formula: C21H17N3O
SMILES:   o1nc(nc1-c1ccccc1CCc1ccccc1)-c1cccnc1
InChI:   InChI=1/C21H17N3O/c1-2-7-16(8-3-1)12-13-17-9-4-5-11-19(17)21-23-20(24-25-21)18-10-6-14-22-15-18/h1-11,14-15H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -7.27073  SlogP: 4.58374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181907  Sterimol/B1: 2.48486  Sterimol/B2: 2.64013  Sterimol/B3: 2.84241
  Sterimol/B4: 11.1475  Sterimol/L: 16.1992 
 
 Surface and Volume Properties
  Accessible surface: 583.628  Positive charged surface: 348.674  Negative charged surface: 234.954  Volume: 322.625
  Hydrophobic surface: 533.342  Hydrophilic surface: 50.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.