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PUBCHEM-ZINC05520277

 MMsINC code: MMs03295887
Type: Neutral
Formula: C13H15N3
SMILES:   n1nn(c2c1cccc2)C=C1CCCCC1
InChI:   InChI=1/C13H15N3/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h4-5,8-10H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -2.79117  SlogP: 3.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046227  Sterimol/B1: 3.01334  Sterimol/B2: 3.49576  Sterimol/B3: 3.77181
  Sterimol/B4: 3.85885  Sterimol/L: 13.9357 
 
 Surface and Volume Properties
  Accessible surface: 433.769  Positive charged surface: 262.156  Negative charged surface: 171.613  Volume: 217.25
  Hydrophobic surface: 384.166  Hydrophilic surface: 49.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.