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NCID-ZINC01627298

 MMsINC code: MMs02273534
Type: Neutral
Formula: C8H15IN2O
SMILES:   ICCNC(=O)NC1CCCC1
InChI:   InChI=1/C8H15IN2O/c9-5-6-10-8(12)11-7-3-1-2-4-7/h7H,1-6H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=-11.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.125 g/mol  logS: -2.36852  SlogP: 1.6632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606815  Sterimol/B1: 2.5581  Sterimol/B2: 2.81624  Sterimol/B3: 3.15724
  Sterimol/B4: 4.37186  Sterimol/L: 14.8297 
 
 Surface and Volume Properties
  Accessible surface: 439.884  Positive charged surface: 274.584  Negative charged surface: 165.3  Volume: 198.875
  Hydrophobic surface: 372.977  Hydrophilic surface: 66.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.