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NCID-ZINC01591025

 MMsINC code: MMs02245815
Type: Neutral
Formula: C10H15IN2O6
SMILES:   IC1=CN(CC(O)CO)C(=O)N(CC(O)CO)C1=O
InChI:   InChI=1/C10H15IN2O6/c11-8-3-12(1-6(16)4-14)10(19)13(9(8)18)2-7(17)5-15/h3,6-7,14-17H,1-2,4-5H2/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=45.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.142 g/mol  logS: -1.26473  SlogP: -1.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062623  Sterimol/B1: 2.66873  Sterimol/B2: 3.50924  Sterimol/B3: 5.14208
  Sterimol/B4: 5.51919  Sterimol/L: 15.0667 
 
 Surface and Volume Properties
  Accessible surface: 509.789  Positive charged surface: 303.133  Negative charged surface: 206.656  Volume: 257.25
  Hydrophobic surface: 293.464  Hydrophilic surface: 216.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.