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PUBCHEM-ZINC05117038

 MMsINC code: MMs03204660
Type: Neutral
Formula: C8H10IN3O5
SMILES:   ICC1OC(n2ccnc2[N+](=O)[O-])C(O)C1O
InChI:   InChI=1/C8H10IN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=82.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.088 g/mol  logS: -2.85048  SlogP: -0.059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163725  Sterimol/B1: 3.13681  Sterimol/B2: 3.79927  Sterimol/B3: 4.37116
  Sterimol/B4: 6.0327  Sterimol/L: 11.6922 
 
 Surface and Volume Properties
  Accessible surface: 443.278  Positive charged surface: 218.195  Negative charged surface: 225.083  Volume: 220.125
  Hydrophobic surface: 236.385  Hydrophilic surface: 206.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03204661
PUBCHEM-ZINC05117038