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PUBCHEM-ZINC05883319

 MMsINC code: MMs03427357
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/h4-9,11,24H,2-3,10H2,1H3,(H,21,22,23)/b15-11-

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Potential Energy
Epot(MMFF94)=81.7457 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: 0.040774  Sterimol/B1: 2.74724  Sterimol/B2: 4.51339  Sterimol/B3: 4.61877
  Sterimol/B4: 6.14723  Sterimol/L: 19.3236 
 
 Surface and Volume Properties
  Accessible surface: 647.076  Positive charged surface: 396.517  Negative charged surface: 250.559  Volume: 329.5
  Hydrophobic surface: 478.353  Hydrophilic surface: 168.723
 
 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