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NCID-ZINC01669975

 MMsINC code: MMs02306076
Type: Neutral
Formula: C5H3ClFN4+
SMILES:   Clc1nc(F)nc2[nH+]c[nH]c12
InChI:   InChI=1/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-1.38432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.558 g/mol  logS: -3.38982  SlogP: 0.5645  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.62112e-08  Sterimol/B1: 2.09694  Sterimol/B2: 2.0974  Sterimol/B3: 3.31832
  Sterimol/B4: 5.24927  Sterimol/L: 9.63571 
 
 Surface and Volume Properties
  Accessible surface: 305.432  Positive charged surface: 158.353  Negative charged surface: 147.079  Volume: 127.625
  Hydrophobic surface: 129.523  Hydrophilic surface: 175.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02306077
NCID-ZINC01669975