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PUBCHEM-ZINC04678655

 MMsINC code: MMs03153952
Type: Neutral
Formula: C17H16FN3O
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccccc1O
InChI:   InChI=1/C17H16FN3O/c1-21-15(12-6-8-14(18)9-7-12)11-20-17(21)19-10-13-4-2-3-5-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.333 g/mol  logS: -4.37742  SlogP: 4.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527657  Sterimol/B1: 2.46894  Sterimol/B2: 3.35677  Sterimol/B3: 4.59323
  Sterimol/B4: 5.79961  Sterimol/L: 17.6606 
 
 Surface and Volume Properties
  Accessible surface: 536.774  Positive charged surface: 332.63  Negative charged surface: 204.144  Volume: 283.875
  Hydrophobic surface: 456.751  Hydrophilic surface: 80.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.