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IBS-ZINC00554745

 MMsINC code: MMs01755159
Type: Neutral
Formula: C8H12N2O3
SMILES:   O1CC1CN1C(=O)C(NC1=O)(C)C
InChI:   InChI=1/C8H12N2O3/c1-8(2)6(11)10(7(12)9-8)3-5-4-13-5/h5H,3-4H2,1-2H3,(H,9,12)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.60822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.98039  SlogP: -0.2844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156288  Sterimol/B1: 2.37024  Sterimol/B2: 3.43266  Sterimol/B3: 4.02353
  Sterimol/B4: 4.162  Sterimol/L: 11.5776 
 
 Surface and Volume Properties
  Accessible surface: 376.199  Positive charged surface: 223.662  Negative charged surface: 152.537  Volume: 171
  Hydrophobic surface: 214.428  Hydrophilic surface: 161.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.