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KEYORGANICS-ZINC04105018

 MMsINC code: MMs02122779
Type: Neutral
Formula: C12H10F3N3O2
SMILES:   FC(F)(F)Oc1ccc(cc1)\C=C/1\N(C)C(NC\1=O)=N
InChI:   InChI=1/C12H10F3N3O2/c1-18-9(10(19)17-11(18)16)6-7-2-4-8(5-3-7)20-12(13,14)15/h2-6H,1H3,(H2,16,17,19)/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.225 g/mol  logS: -3.76385  SlogP: 2.34237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791363  Sterimol/B1: 2.2892  Sterimol/B2: 3.05157  Sterimol/B3: 3.95795
  Sterimol/B4: 5.54775  Sterimol/L: 13.8981 
 
 Surface and Volume Properties
  Accessible surface: 446.408  Positive charged surface: 215.117  Negative charged surface: 231.292  Volume: 226.25
  Hydrophobic surface: 184.73  Hydrophilic surface: 261.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.