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PUBCHEM-ZINC05380197

 MMsINC code: MMs03252434
Type: Neutral
Formula: C15H13N3
SMILES:   n1nn(c2c1cccc2)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C15H13N3/c1-12-6-8-13(9-7-12)10-11-18-15-5-3-2-4-14(15)16-17-18/h2-11H,1H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -3.56506  SlogP: 3.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307409  Sterimol/B1: 2.10387  Sterimol/B2: 2.51228  Sterimol/B3: 3.37564
  Sterimol/B4: 4.98999  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 479.329  Positive charged surface: 227.411  Negative charged surface: 251.918  Volume: 242
  Hydrophobic surface: 422.684  Hydrophilic surface: 56.645
 
 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.