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PUBCHEM-ZINC01625601

 MMsINC code: MMs02816680
Type: Neutral
Formula: C6H8IN3O3
SMILES:   ICCOCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H8IN3O3/c7-1-4-13-5-9-3-2-8-6(9)10(11)12/h2-3H,1,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.052 g/mol  logS: -2.93149  SlogP: 1.4668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500907  Sterimol/B1: 2.42251  Sterimol/B2: 2.50879  Sterimol/B3: 4.0814
  Sterimol/B4: 6.28196  Sterimol/L: 11.9921 
 
 Surface and Volume Properties
  Accessible surface: 402.202  Positive charged surface: 197.981  Negative charged surface: 204.221  Volume: 183.75
  Hydrophobic surface: 266.567  Hydrophilic surface: 135.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.