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PUBCHEM-ZINC05731025

 MMsINC code: MMs03363016
Type: Neutral
Formula: C9H9FN6
SMILES:   Fc1cc(N=Nc2c(n[nH]c2N)N)ccc1
InChI:   InChI=1/C9H9FN6/c10-5-2-1-3-6(4-5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/b14-13+

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Potential Energy
Epot(MMFF94)=48.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.211 g/mol  logS: -2.07298  SlogP: 2.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63111e-06  Sterimol/B1: 2.09902  Sterimol/B2: 2.10137  Sterimol/B3: 3.86972
  Sterimol/B4: 5.12047  Sterimol/L: 13.1775 
 
 Surface and Volume Properties
  Accessible surface: 413.953  Positive charged surface: 234.346  Negative charged surface: 179.608  Volume: 189.625
  Hydrophobic surface: 231.772  Hydrophilic surface: 182.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.