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PUBCHEM-ZINC06476446

 MMsINC code: MMs03756121
Type: Neutral
Formula: C21H18F2N4O2
SMILES:   Fc1cc(ccc1F)CNC(=O)c1nc(oc1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H18F2N4O2/c22-15-6-5-12(7-16(15)23)9-26-20(28)19-11-29-21(27-19)17(24)8-13-10-25-18-4-2-1-3-14(13)18/h1-7,10-11,17,25H,8-9,24H2,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.397 g/mol  logS: -4.47233  SlogP: 3.96847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491757  Sterimol/B1: 2.83032  Sterimol/B2: 3.25504  Sterimol/B3: 4.29382
  Sterimol/B4: 9.59035  Sterimol/L: 16.2892 
 
 Surface and Volume Properties
  Accessible surface: 675.475  Positive charged surface: 369.782  Negative charged surface: 301.261  Volume: 355.25
  Hydrophobic surface: 509.037  Hydrophilic surface: 166.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.