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NCID-ZINC01681867

MMsINC code: MMs02315719

Type: Neutral
Formula: C7H12N2O3
SMILES:   O(C(=O)CNC(=O)N1CC1)CC
InChI:   InChI=1/C7H12N2O3/c1-2-12-6(10)5-8-7(11)9-3-4-9/h2-5H2,1H3,(H,8,11)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.38256  SlogP: -0.4253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258236  Sterimol/B1: 2.41166  Sterimol/B2: 2.41198  Sterimol/B3: 3.30749
  Sterimol/B4: 3.69613  Sterimol/L: 14.1675 
 
 Surface and Volume Properties
  Accessible surface: 404.969  Positive charged surface: 281.022  Negative charged surface: 123.947  Volume: 167.375
  Hydrophobic surface: 273.327  Hydrophilic surface: 131.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.