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CHEMDIV-ZINC05029035

 MMsINC code: MMs00980206
Type: Neutral
Formula: C17H14F2N2O3
SMILES:   Fc1cc(F)ccc1NC(=O)C1ON=C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C17H14F2N2O3/c1-23-12-5-2-10(3-6-12)15-9-16(24-21-15)17(22)20-14-7-4-11(18)8-13(14)19/h2-8,16H,9H2,1H3,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.306 g/mol  logS: -4.58487  SlogP: 3.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182022  Sterimol/B1: 2.48729  Sterimol/B2: 2.63913  Sterimol/B3: 3.63595
  Sterimol/B4: 6.2073  Sterimol/L: 19.0175 
 
 Surface and Volume Properties
  Accessible surface: 563.971  Positive charged surface: 315.453  Negative charged surface: 248.518  Volume: 288.125
  Hydrophobic surface: 468.926  Hydrophilic surface: 95.045
 
 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.