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ASINEX-ZINC00123063

 MMsINC code: MMs00078730
Type: Neutral
Formula: C13H12N4
SMILES:   n1n(nc2c1cc(N)cc2)-c1ccc(cc1)C
InChI:   InChI=1/C13H12N4/c1-9-2-5-11(6-3-9)17-15-12-7-4-10(14)8-13(12)16-17/h2-8H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -3.06933  SlogP: 2.31112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349007  Sterimol/B1: 2.10411  Sterimol/B2: 2.51228  Sterimol/B3: 3.53098
  Sterimol/B4: 4.42689  Sterimol/L: 15.4179 
 
 Surface and Volume Properties
  Accessible surface: 451.877  Positive charged surface: 254.968  Negative charged surface: 196.909  Volume: 218.375
  Hydrophobic surface: 347.026  Hydrophilic surface: 104.851
 
 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.