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CHEMBRIDGE-ZINC03141039

 MMsINC code: MMs00752518
Type: Neutral
Formula: C21H17N3
SMILES:   n1nc(NCc2ccccc2)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C21H17N3/c1-3-9-16(10-4-1)15-22-21-19-14-8-7-13-18(19)20(23-24-21)17-11-5-2-6-12-17/h1-14H,15H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.388 g/mol  logS: -6.26824  SlogP: 5.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462043  Sterimol/B1: 3.59137  Sterimol/B2: 3.68332  Sterimol/B3: 4.25211
  Sterimol/B4: 5.95681  Sterimol/L: 18.3068 
 
 Surface and Volume Properties
  Accessible surface: 583.304  Positive charged surface: 310.36  Negative charged surface: 259.22  Volume: 316.125
  Hydrophobic surface: 528.462  Hydrophilic surface: 54.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.