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PUBCHEM-ZINC05285540

MMsINC code: MMs03233219

Type: Neutral
Formula: C16H14FN3
SMILES:   Fc1ccc(cc1)\C=N\c1nc2c(n1CC)cccc2
InChI:   InChI=1/C16H14FN3/c1-2-20-15-6-4-3-5-14(15)19-16(20)18-11-12-7-9-13(17)10-8-12/h3-11H,2H2,1H3/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.307 g/mol  logS: -4.84726  SlogP: 4.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189176  Sterimol/B1: 2.0789  Sterimol/B2: 2.55674  Sterimol/B3: 3.43092
  Sterimol/B4: 7.67316  Sterimol/L: 16.2128 
 
 Surface and Volume Properties
  Accessible surface: 507.341  Positive charged surface: 294.6  Negative charged surface: 212.742  Volume: 261
  Hydrophobic surface: 438.673  Hydrophilic surface: 68.668
 
 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.