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OAKWOOD-ZINC02537085

 MMsINC code: MMs02545307
Type: Neutral
Formula: C7H8F3N3
SMILES:   FC(F)(F)C1n2nccc2NCC1
InChI:   InChI=1/C7H8F3N3/c8-7(9,10)5-1-3-11-6-2-4-12-13(5)6/h2,4-5,11H,1,3H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.156 g/mol  logS: -1.25625  SlogP: 2.3175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132865  Sterimol/B1: 2.97137  Sterimol/B2: 3.10889  Sterimol/B3: 4.16544
  Sterimol/B4: 4.6036  Sterimol/L: 9.41859 
 
 Surface and Volume Properties
  Accessible surface: 334.626  Positive charged surface: 199.752  Negative charged surface: 134.875  Volume: 150.75
  Hydrophobic surface: 192.702  Hydrophilic surface: 141.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.