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PUBCHEM-ZINC05800341

 MMsINC code: MMs03391873
Type: Tautomer
Formula: C12H8F6N4O
SMILES:   FC(F)(F)c1cc(cc(N=NC2C(=NNC2=O)C)c1)C(F)(F)F
InChI:   InChI=1/C12H8F6N4O/c1-5-9(10(23)22-19-5)21-20-8-3-6(11(13,14)15)2-7(4-8)12(16,17)18/h2-4,9H,1H3,(H,22,23)/b21-20+/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.211 g/mol  logS: -4.43373  SlogP: 4.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804084  Sterimol/B1: 2.50944  Sterimol/B2: 3.55494  Sterimol/B3: 4.61419
  Sterimol/B4: 6.01629  Sterimol/L: 13.1368 
 
 Surface and Volume Properties
  Accessible surface: 506.289  Positive charged surface: 172.144  Negative charged surface: 334.145  Volume: 244
  Hydrophobic surface: 180.356  Hydrophilic surface: 325.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03391872
PUBCHEM-ZINC05800341