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PUBCHEM-ZINC04878657

 MMsINC code: MMs03181276
Type: Neutral
Formula: C6H6IN3O3
SMILES:   Ic1nc([N+](=O)[O-])cn1CC1OC1
InChI:   InChI=1/C6H6IN3O3/c7-6-8-5(10(11)12)2-9(6)1-4-3-13-4/h2,4H,1,3H2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=50.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.036 g/mol  logS: -2.86934  SlogP: 1.0611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0768878  Sterimol/B1: 2.57309  Sterimol/B2: 2.86801  Sterimol/B3: 3.19728
  Sterimol/B4: 6.26042  Sterimol/L: 11.906 
 
 Surface and Volume Properties
  Accessible surface: 384.886  Positive charged surface: 130.951  Negative charged surface: 253.935  Volume: 175.875
  Hydrophobic surface: 229.744  Hydrophilic surface: 155.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.