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PUBCHEM-ZINC05379935

 MMsINC code: MMs03252307
Type: Neutral
Formula: C15H15N3
SMILES:   n1nn(c2c1cccc2)Cc1cc(ccc1C)C
InChI:   InChI=1/C15H15N3/c1-11-7-8-12(2)13(9-11)10-18-15-6-4-3-5-14(15)16-17-18/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.76641  SlogP: 3.36284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121128  Sterimol/B1: 1.99122  Sterimol/B2: 2.99564  Sterimol/B3: 3.92519
  Sterimol/B4: 7.7098  Sterimol/L: 12.3084 
 
 Surface and Volume Properties
  Accessible surface: 459.511  Positive charged surface: 252.012  Negative charged surface: 207.499  Volume: 245.125
  Hydrophobic surface: 398.702  Hydrophilic surface: 60.809
 
 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.