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PUBCHEM-ZINC01703616

 MMsINC code: MMs02818875
Type: Neutral
Formula: C5H4IN5O
SMILES:   Ic1[nH]c2c(n1)NC(=O)N=C2N
InChI:   InChI=1/C5H4IN5O/c6-4-8-1-2(7)9-5(12)11-3(1)10-4/h(H4,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-28.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.025 g/mol  logS: -2.80032  SlogP: 0.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97338e-06  Sterimol/B1: 2.35604  Sterimol/B2: 2.35996  Sterimol/B3: 4.04175
  Sterimol/B4: 4.2875  Sterimol/L: 11.7164 
 
 Surface and Volume Properties
  Accessible surface: 344.881  Positive charged surface: 147.847  Negative charged surface: 197.034  Volume: 152.5
  Hydrophobic surface: 109.214  Hydrophilic surface: 235.667
 
 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.