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PUBCHEM-ZINC05883319

 MMsINC code: MMs03427356
Type: Tautomer
Formula: C19H18FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)C(=O)\C=C(/O)\c1nc([nH]n1)CCC
InChI:   InChI=1/C19H18FN3O3/c1-2-3-18-21-19(23-22-18)16(25)11-15(24)17-9-8-14(26-17)10-12-4-6-13(20)7-5-12/h4-9,11,25H,2-3,10H2,1H3,(H,21,22,23)/b16-11+

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Potential Energy
Epot(MMFF94)=79.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -4.77959  SlogP: 3.86184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485242  Sterimol/B1: 2.45997  Sterimol/B2: 3.36708  Sterimol/B3: 4.31268
  Sterimol/B4: 7.6813  Sterimol/L: 18.3575 
 
 Surface and Volume Properties
  Accessible surface: 641.102  Positive charged surface: 393.889  Negative charged surface: 247.213  Volume: 328.5
  Hydrophobic surface: 481.184  Hydrophilic surface: 159.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03427354
PUBCHEM-ZINC05883319