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IFLAB-ZINC02456218

 MMsINC code: MMs01989501
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(=O)N1CCNCC1
InChI:   InChI=1/C6H10N2O3/c9-5(6(10)11)8-3-1-7-2-4-8/h7H,1-4H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.43126  SlogP: -1.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118133  Sterimol/B1: 2.53652  Sterimol/B2: 3.041  Sterimol/B3: 3.56642
  Sterimol/B4: 4.76231  Sterimol/L: 10.2778 
 
 Surface and Volume Properties
  Accessible surface: 321.856  Positive charged surface: 245.205  Negative charged surface: 76.6504  Volume: 138.625
  Hydrophobic surface: 160.615  Hydrophilic surface: 161.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.