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PUBCHEM-ZINC05647587

 MMsINC code: MMs03334393
Type: Neutral
Formula: C6H8IN3O4
SMILES:   Ic1n(cnc1[N+](=O)[O-])CC(O)CO
InChI:   InChI=1/C6H8IN3O4/c7-5-6(10(13)14)8-3-9(5)1-4(12)2-11/h3-4,11-12H,1-2H2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=65.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.051 g/mol  logS: -1.8823  SlogP: 0.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727963  Sterimol/B1: 2.45465  Sterimol/B2: 2.85772  Sterimol/B3: 3.21769
  Sterimol/B4: 6.50607  Sterimol/L: 12.9241 
 
 Surface and Volume Properties
  Accessible surface: 385.415  Positive charged surface: 192.262  Negative charged surface: 193.153  Volume: 185.125
  Hydrophobic surface: 204.104  Hydrophilic surface: 181.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.