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PUBCHEM-ZINC05893386

 MMsINC code: MMs03432760
Type: Neutral
Formula: C6H8IN3O2
SMILES:   Ic1nc[nH]c1CC(N)C(O)=O
InChI:   InChI=1/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.053 g/mol  logS: -1.16703  SlogP: -0.03133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909924  Sterimol/B1: 2.5962  Sterimol/B2: 2.8101  Sterimol/B3: 3.29545
  Sterimol/B4: 5.88059  Sterimol/L: 10.9377 
 
 Surface and Volume Properties
  Accessible surface: 361.776  Positive charged surface: 195.293  Negative charged surface: 166.483  Volume: 168.375
  Hydrophobic surface: 186.71  Hydrophilic surface: 175.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03432761
PUBCHEM-ZINC05893386