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PUBCHEM-ZINC05131901

 MMsINC code: MMs03206819
Type: Neutral
Formula: C5H9IN2O3
SMILES:   ICC(=O)NCC(N)C(O)=O
InChI:   InChI=1/C5H9IN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=35.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.042 g/mol  logS: -1.25858  SlogP: -1.0505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077157  Sterimol/B1: 2.76439  Sterimol/B2: 3.01421  Sterimol/B3: 3.07104
  Sterimol/B4: 4.26463  Sterimol/L: 12.887 
 
 Surface and Volume Properties
  Accessible surface: 381.72  Positive charged surface: 195.94  Negative charged surface: 185.78  Volume: 164.25
  Hydrophobic surface: 195.611  Hydrophilic surface: 186.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.