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ASINEX-ZINC04567936

 MMsINC code: MMs00352703
Type: Neutral
Formula: C14H15N3
SMILES:   N(/Nc1ccccc1)=C(\C)/c1cc(N)ccc1
InChI:   InChI=1/C14H15N3/c1-11(12-6-5-7-13(15)10-12)16-17-14-8-3-2-4-9-14/h2-10,17H,15H2,1H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.295 g/mol  logS: -3.03395  SlogP: 3.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040214  Sterimol/B1: 1.969  Sterimol/B2: 2.1023  Sterimol/B3: 2.51207
  Sterimol/B4: 7.46655  Sterimol/L: 14.6301 
 
 Surface and Volume Properties
  Accessible surface: 472.456  Positive charged surface: 274.297  Negative charged surface: 198.159  Volume: 238.375
  Hydrophobic surface: 388.822  Hydrophilic surface: 83.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.