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ENAMINE-ZINC03277585

 MMsINC code: MMs01346073
Type: Neutral
Formula: C16H12F3N5O
SMILES:   FC(F)(F)c1cc(-n2nc(cc2C(=O)NN)-c2cccnc2)ccc1
InChI:   InChI=1/C16H12F3N5O/c17-16(18,19)11-4-1-5-12(7-11)24-14(15(25)22-20)8-13(23-24)10-3-2-6-21-9-10/h1-9H,20H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.3 g/mol  logS: -4.11735  SlogP: 2.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464534  Sterimol/B1: 2.09747  Sterimol/B2: 4.98804  Sterimol/B3: 5.72626
  Sterimol/B4: 7.00645  Sterimol/L: 15.0478 
 
 Surface and Volume Properties
  Accessible surface: 556.748  Positive charged surface: 286.051  Negative charged surface: 270.697  Volume: 288.75
  Hydrophobic surface: 302.744  Hydrophilic surface: 254.004
 
 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.