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APOLLO-ZINC00157880

 MMsINC code: MMs00044657
Type: Neutral
Formula: C6H8IN3O2
SMILES:   Ic1n(CC)c(nc1[N+](=O)[O-])C
InChI:   InChI=1/C6H8IN3O2/c1-3-9-4(2)8-6(5(9)7)10(11)12/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.053 g/mol  logS: -2.60688  SlogP: 1.99062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107425  Sterimol/B1: 2.13332  Sterimol/B2: 3.5981  Sterimol/B3: 3.97613
  Sterimol/B4: 5.72167  Sterimol/L: 10.5337 
 
 Surface and Volume Properties
  Accessible surface: 364.376  Positive charged surface: 152.34  Negative charged surface: 212.036  Volume: 172.5
  Hydrophobic surface: 238.868  Hydrophilic surface: 125.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.