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AURORAFEINCHEMIE-ZINC05419851

 MMsINC code: MMs00475155
Type: Neutral
Formula: C12H21N3O3
SMILES:   O1CCN(CC1)CCN1C(=O)C(NC1=O)C(C)C
InChI:   InChI=1/C12H21N3O3/c1-9(2)10-11(16)15(12(17)13-10)4-3-14-5-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.1126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -0.95461  SlogP: -0.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931098  Sterimol/B1: 3.06442  Sterimol/B2: 3.33443  Sterimol/B3: 3.82771
  Sterimol/B4: 4.81879  Sterimol/L: 14.253 
 
 Surface and Volume Properties
  Accessible surface: 474.728  Positive charged surface: 363.551  Negative charged surface: 111.177  Volume: 249.75
  Hydrophobic surface: 327.514  Hydrophilic surface: 147.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00475156
AURORAFEINCHEMIE-ZINC05419851