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NCID-ZINC01666996

 MMsINC code: MMs02303107
Type: Neutral
Formula: C6H11IN2O2
SMILES:   ICC(=O)NC(=O)NC(C)C
InChI:   InChI=1/C6H11IN2O2/c1-4(2)8-6(11)9-5(10)3-7/h4H,3H2,1-2H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.11366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.07 g/mol  logS: -2.45433  SlogP: 0.6556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682698  Sterimol/B1: 2.26819  Sterimol/B2: 2.53904  Sterimol/B3: 3.47638
  Sterimol/B4: 4.48742  Sterimol/L: 13.5483 
 
 Surface and Volume Properties
  Accessible surface: 397.046  Positive charged surface: 217.869  Negative charged surface: 179.176  Volume: 172.375
  Hydrophobic surface: 261.453  Hydrophilic surface: 135.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.