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CHEMDIV-ZINC06737563

 MMsINC code: MMs01005811
Type: Neutral
Formula: C15H13N3
SMILES:   [nH]1ncc(-c2ccc(cc2)-c2ccccc2)c1N
InChI:   InChI=1/C15H13N3/c16-15-14(10-17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H3,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -4.70582  SlogP: 3.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311932  Sterimol/B1: 2.93724  Sterimol/B2: 3.09283  Sterimol/B3: 3.51387
  Sterimol/B4: 4.00748  Sterimol/L: 15.328 
 
 Surface and Volume Properties
  Accessible surface: 464.703  Positive charged surface: 253.866  Negative charged surface: 199.765  Volume: 236.625
  Hydrophobic surface: 351.392  Hydrophilic surface: 113.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.