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COMGENEX-ZINC04519505

 MMsINC code: MMs01144596
Type: Neutral
Formula: C19H16F2N4O2
SMILES:   Fc1cc(NC(=O)N2CCCC2c2onc(n2)-c2ccc(F)cc2)ccc1
InChI:   InChI=1/C19H16F2N4O2/c20-13-8-6-12(7-9-13)17-23-18(27-24-17)16-5-2-10-25(16)19(26)22-15-4-1-3-14(21)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.359 g/mol  logS: -6.03129  SlogP: 4.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608472  Sterimol/B1: 2.74296  Sterimol/B2: 3.6839  Sterimol/B3: 3.74282
  Sterimol/B4: 9.92968  Sterimol/L: 17.3435 
 
 Surface and Volume Properties
  Accessible surface: 614.673  Positive charged surface: 335.083  Negative charged surface: 279.59  Volume: 326
  Hydrophobic surface: 546.02  Hydrophilic surface: 68.653
 
 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.