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PUBCHEM-ZINC05117628

 MMsINC code: MMs03205195
Type: Neutral
Formula: C7H10IN3O4
SMILES:   ICC(O)C(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C7H10IN3O4/c8-3-5(12)6(13)4-10-2-1-9-7(10)11(14)15/h1-2,5-6,12-13H,3-4H2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=60.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.078 g/mol  logS: -2.67827  SlogP: 0.2145  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109331  Sterimol/B1: 2.60376  Sterimol/B2: 2.83726  Sterimol/B3: 3.48182
  Sterimol/B4: 5.91884  Sterimol/L: 13.2312 
 
 Surface and Volume Properties
  Accessible surface: 419.715  Positive charged surface: 192.878  Negative charged surface: 226.838  Volume: 206.25
  Hydrophobic surface: 245.738  Hydrophilic surface: 173.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.