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PUBCHEM-ZINC00334550

 MMsINC code: MMs02657434
Type: Neutral
Formula: C6H8IN3
SMILES:   ICc1nc(cc(n1)N)C
InChI:   InChI=1/C6H8IN3/c1-4-2-5(8)10-6(3-7)9-4/h2H,3H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.91647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.055 g/mol  logS: -2.24692  SlogP: 1.56862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828578  Sterimol/B1: 2.40468  Sterimol/B2: 2.5001  Sterimol/B3: 4.0947
  Sterimol/B4: 6.55018  Sterimol/L: 10.2599 
 
 Surface and Volume Properties
  Accessible surface: 365.968  Positive charged surface: 197.49  Negative charged surface: 168.478  Volume: 159.25
  Hydrophobic surface: 268.172  Hydrophilic surface: 97.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.