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CHEMBRIDGE-ZINC00470878

 MMsINC code: MMs00626806
Type: Ionized
Formula: C9H10ClF3N5+
SMILES:   Clc1ccc(NC(NC(=[NH2+])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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-86.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.661 g/mol  logS: -3.93068  SlogP: 0.68037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377696  Sterimol/B1: 2.10562  Sterimol/B2: 3.0712  Sterimol/B3: 3.65662
  Sterimol/B4: 5.27543  Sterimol/L: 14.3821 
 
 Surface and Volume Properties
  Accessible surface: 454.645  Positive charged surface: 225.925  Negative charged surface: 228.719  Volume: 215
  Hydrophobic surface: 158.606  Hydrophilic surface: 296.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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