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PUBCHEM-ZINC04878369

 MMsINC code: MMs03181196
Type: Neutral
Formula: C5H4IN5O
SMILES:   Ic1[nH]c2N=C(NC(=O)c2n1)N
InChI:   InChI=1/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-3.11735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.025 g/mol  logS: -2.80032  SlogP: -0.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3232e-07  Sterimol/B1: 2.35781  Sterimol/B2: 2.35819  Sterimol/B3: 3.7573
  Sterimol/B4: 4.14354  Sterimol/L: 12.2276 
 
 Surface and Volume Properties
  Accessible surface: 353.216  Positive charged surface: 153.396  Negative charged surface: 199.82  Volume: 153.375
  Hydrophobic surface: 134.843  Hydrophilic surface: 218.373
 
 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.