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CHEMBRIDGE-ZINC00470878

 MMsINC code: MMs00626805
Type: Tautomer
Formula: C9H9ClF3N5
SMILES:   Clc1ccc(NC(NC(N)=N)=N)cc1C(F)(F)F
InChI:   InChI=1/C9H9ClF3N5/c10-6-2-1-4(3-5(6)9(11,12)13)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.653 g/mol  logS: -3.95507  SlogP: 2.50004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355741  Sterimol/B1: 2.097  Sterimol/B2: 3.19858  Sterimol/B3: 3.74329
  Sterimol/B4: 5.02948  Sterimol/L: 13.8417 
 
 Surface and Volume Properties
  Accessible surface: 435.808  Positive charged surface: 200.092  Negative charged surface: 235.715  Volume: 213.125
  Hydrophobic surface: 148.236  Hydrophilic surface: 287.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00626804
CHEMBRIDGE-ZINC00470878