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MAYBRIDGE-ZINC04299827

 MMsINC code: MMs02163567
Type: Neutral
Formula: C11H6F3N5O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.196 g/mol  logS: -3.76864  SlogP: 2.56468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115473  Sterimol/B1: 2.40037  Sterimol/B2: 3.11112  Sterimol/B3: 4.03832
  Sterimol/B4: 6.41913  Sterimol/L: 14.1348 
 
 Surface and Volume Properties
  Accessible surface: 455.668  Positive charged surface: 174.7  Negative charged surface: 280.968  Volume: 223.625
  Hydrophobic surface: 148.585  Hydrophilic surface: 307.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.