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CHEMBRIDGE-ZINC04151340

MMsINC code: MMs00763648

Type: Neutral
Formula: C17H15FN2
SMILES:   Fc1c2NC(C3C(C=CC3)c2ccc1)c1ncccc1
InChI:   InChI=1/C17H15FN2/c18-14-8-4-7-12-11-5-3-6-13(11)17(20-16(12)14)15-9-1-2-10-19-15/h1-5,7-11,13,17,20H,6H2/t11-,13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.319 g/mol  logS: -2.81034  SlogP: 4.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1066  Sterimol/B1: 3.105  Sterimol/B2: 3.44903  Sterimol/B3: 3.74989
  Sterimol/B4: 6.03961  Sterimol/L: 14.106 
 
 Surface and Volume Properties
  Accessible surface: 471.521  Positive charged surface: 293.463  Negative charged surface: 178.058  Volume: 258.25
  Hydrophobic surface: 425.914  Hydrophilic surface: 45.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.