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PUBCHEM-ZINC02795571

 MMsINC code: MMs02928757
Type: Neutral
Formula: C17H16F2N4O
SMILES:   FC(F)n1nc(cc1)C(=O)NC(C)c1cc(-n2cccc2)ccc1
InChI:   InChI=1/C17H16F2N4O/c1-12(20-16(24)15-7-10-23(21-15)17(18)19)13-5-4-6-14(11-13)22-8-2-3-9-22/h2-12,17H,1H3,(H,20,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.338 g/mol  logS: -2.35405  SlogP: 3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776024  Sterimol/B1: 2.22694  Sterimol/B2: 2.43725  Sterimol/B3: 5.64471
  Sterimol/B4: 6.38678  Sterimol/L: 17.3717 
 
 Surface and Volume Properties
  Accessible surface: 587.309  Positive charged surface: 273.351  Negative charged surface: 313.958  Volume: 301.125
  Hydrophobic surface: 364.81  Hydrophilic surface: 222.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.