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NCID-ZINC01861968

 MMsINC code: MMs02373999
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+/m0/s1

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Potential Energy
Epot(MMFF94)=37.7434 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: 0.129791  Sterimol/B1: 2.15107  Sterimol/B2: 3.81457  Sterimol/B3: 4.94238
  Sterimol/B4: 6.90278  Sterimol/L: 13.8508 
 
 Surface and Volume Properties
  Accessible surface: 480.99  Positive charged surface: 222.144  Negative charged surface: 208.235  Volume: 261.25
  Hydrophobic surface: 297.647  Hydrophilic surface: 183.343
 
 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.