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OAKWOOD-ZINC04291312

 MMsINC code: MMs02551596
Type: Neutral
Formula: C9H12F3N3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)C)C
InChI:   InChI=1/C9H12F3N3/c1-5-3-7(9(10,11)12)15-8(13-5)4-6(2)14-15/h4-5,7,13H,3H2,1-2H3/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.21 g/mol  logS: -1.89685  SlogP: 3.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148588  Sterimol/B1: 2.90764  Sterimol/B2: 3.40227  Sterimol/B3: 3.91687
  Sterimol/B4: 4.76857  Sterimol/L: 10.6143 
 
 Surface and Volume Properties
  Accessible surface: 391.626  Positive charged surface: 219.787  Negative charged surface: 171.839  Volume: 184.375
  Hydrophobic surface: 241.734  Hydrophilic surface: 149.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.