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KEYORGANICS-ZINC04104980

MMsINC code: MMs02122720

Type: Neutral
Formula: C16H11FN2
SMILES:   Fc1ccccc1\C=N\c1c2c(ccc1)cncc2
InChI:   InChI=1/C16H11FN2/c17-15-6-2-1-4-13(15)11-19-16-7-3-5-12-10-18-9-8-14(12)16/h1-11H/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.276 g/mol  logS: -4.22434  SlogP: 4.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377082  Sterimol/B1: 2.25375  Sterimol/B2: 3.60257  Sterimol/B3: 4.23717
  Sterimol/B4: 5.68  Sterimol/L: 14.7703 
 
 Surface and Volume Properties
  Accessible surface: 465.122  Positive charged surface: 282.611  Negative charged surface: 173.086  Volume: 242.75
  Hydrophobic surface: 437.419  Hydrophilic surface: 27.703
 
 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.