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ENAMINE-ZINC04927007

 MMsINC code: MMs01565460
Type: Neutral
Formula: C22H16FN3O3
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(OCC(=O)c1[nH]ccc1)=O)-c1ccccc1
InChI:   InChI=1/C22H16FN3O3/c23-16-10-8-15(9-11-16)21-18(13-26(25-21)17-5-2-1-3-6-17)22(28)29-14-20(27)19-7-4-12-24-19/h1-13,24H,14H2

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Potential Energy
Epot(MMFF94)=97.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.386 g/mol  logS: -5.30607  SlogP: 4.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116966  Sterimol/B1: 2.74599  Sterimol/B2: 2.80797  Sterimol/B3: 2.83035
  Sterimol/B4: 12.1654  Sterimol/L: 18.2811 
 
 Surface and Volume Properties
  Accessible surface: 665.831  Positive charged surface: 325.576  Negative charged surface: 340.255  Volume: 355.375
  Hydrophobic surface: 523.258  Hydrophilic surface: 142.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.