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PUBCHEM-ZINC05548635

 MMsINC code: MMs03303974
Type: Neutral
Formula: C13H12N4
SMILES:   n1n(nc2c1cc(N)cc2)-c1cc(ccc1)C
InChI:   InChI=1/C13H12N4/c1-9-3-2-4-11(7-9)17-15-12-6-5-10(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)=71.975 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: 0.00385851  Sterimol/B1: 2.10453  Sterimol/B2: 2.51222  Sterimol/B3: 2.79358
  Sterimol/B4: 6.0099  Sterimol/L: 14.8059 
 
 Surface and Volume Properties
  Accessible surface: 449.129  Positive charged surface: 256.66  Negative charged surface: 192.468  Volume: 219.125
  Hydrophobic surface: 344.64  Hydrophilic surface: 104.489
 
 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.