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OAKWOOD-ZINC02554033

 MMsINC code: MMs02545948
Type: Neutral
Formula: C12H11F3N4
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccc(cc1)C)NN
InChI:   InChI=1/C12H11F3N4/c1-7-2-4-8(5-3-7)9-6-10(12(13,14)15)18-11(17-9)19-16/h2-6H,16H2,1H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.242 g/mol  logS: -4.66886  SlogP: 3.06792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132344  Sterimol/B1: 2.12179  Sterimol/B2: 2.86765  Sterimol/B3: 4.12925
  Sterimol/B4: 5.30964  Sterimol/L: 13.8846 
 
 Surface and Volume Properties
  Accessible surface: 473.348  Positive charged surface: 229.316  Negative charged surface: 238.722  Volume: 227
  Hydrophobic surface: 237.452  Hydrophilic surface: 235.896
 
 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.