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CHEMBLOCK-ZINC01238603

 MMsINC code: MMs00517949
Type: Neutral
Formula: C10H8F3N5O2
SMILES:   FC(F)(F)Oc1ccc(-n2nc(C(=O)N)c(n2)N)cc1
InChI:   InChI=1/C10H8F3N5O2/c11-10(12,13)20-6-3-1-5(2-4-6)18-16-7(9(15)19)8(14)17-18/h1-4H,(H2,14,17)(H2,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.201 g/mol  logS: -2.68556  SlogP: 1.2669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723714  Sterimol/B1: 2.50133  Sterimol/B2: 2.636  Sterimol/B3: 2.64013
  Sterimol/B4: 6.16447  Sterimol/L: 15.1119 
 
 Surface and Volume Properties
  Accessible surface: 460.342  Positive charged surface: 217.027  Negative charged surface: 243.315  Volume: 215.625
  Hydrophobic surface: 133.993  Hydrophilic surface: 326.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.