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NCID-ZINC01861971

 MMsINC code: MMs02374002
Type: Neutral
Formula: C12H17IN2O3
SMILES:   IC1=CN(C2CC(CCO)C2(C)C)C(=O)NC1=O
InChI:   InChI=1/C12H17IN2O3/c1-12(2)7(3-4-16)5-9(12)15-6-8(13)10(17)14-11(15)18/h6-7,9,16H,3-5H2,1-2H3,(H,14,17,18)/t7-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=37.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.183 g/mol  logS: -3.21236  SlogP: 1.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12985  Sterimol/B1: 2.15142  Sterimol/B2: 3.81634  Sterimol/B3: 4.9427
  Sterimol/B4: 6.90191  Sterimol/L: 13.8506 
 
 Surface and Volume Properties
  Accessible surface: 481.843  Positive charged surface: 222.898  Negative charged surface: 208.023  Volume: 261.25
  Hydrophobic surface: 299.099  Hydrophilic surface: 182.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.