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NCID-ZINC01591022

 MMsINC code: MMs02245812
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-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3245 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: 0.0553666  Sterimol/B1: 2.66841  Sterimol/B2: 3.50793  Sterimol/B3: 5.14213
  Sterimol/B4: 5.55365  Sterimol/L: 14.6602 
 
 Surface and Volume Properties
  Accessible surface: 510.087  Positive charged surface: 301.285  Negative charged surface: 208.802  Volume: 256.625
  Hydrophobic surface: 289.475  Hydrophilic surface: 220.612
 
 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.