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PUBCHEM-ZINC02926147

 MMsINC code: MMs02960782
Type: Neutral
Formula: C19H17F2N3O2
SMILES:   Fc1cc(F)ccc1-n1c2c(nc1)cc(cc2)C(=O)NCC1OCCC1
InChI:   InChI=1/C19H17F2N3O2/c20-13-4-6-17(15(21)9-13)24-11-23-16-8-12(3-5-18(16)24)19(25)22-10-14-2-1-7-26-14/h3-6,8-9,11,14H,1-2,7,10H2,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.36 g/mol  logS: -4.95356  SlogP: 3.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352081  Sterimol/B1: 3.56773  Sterimol/B2: 3.62015  Sterimol/B3: 4.8762
  Sterimol/B4: 4.93156  Sterimol/L: 17.8811 
 
 Surface and Volume Properties
  Accessible surface: 603.638  Positive charged surface: 370.957  Negative charged surface: 232.681  Volume: 320.625
  Hydrophobic surface: 523.391  Hydrophilic surface: 80.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.