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ASINEX-ZINC00081418

 MMsINC code: MMs00071235
Type: Neutral
Formula: C16H15N3
SMILES:   n1nc(Nc2ccccc2C)c2c(cccc2)c1C
InChI:   InChI=1/C16H15N3/c1-11-7-3-6-10-15(11)17-16-14-9-5-4-8-13(14)12(2)18-19-16/h3-10H,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.40288  SlogP: 3.99024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266979  Sterimol/B1: 2.20331  Sterimol/B2: 3.06418  Sterimol/B3: 3.30124
  Sterimol/B4: 6.78086  Sterimol/L: 13.42 
 
 Surface and Volume Properties
  Accessible surface: 482.366  Positive charged surface: 264.15  Negative charged surface: 207.379  Volume: 253.375
  Hydrophobic surface: 448.082  Hydrophilic surface: 34.284
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.