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ENAMINE-ZINC03505721

 MMsINC code: MMs01479638
Type: Neutral
Formula: C12H17N3O3
SMILES:   O=C1N(CC(=O)NC2CC2)C(=O)NC12CCCC2
InChI:   InChI=1/C12H17N3O3/c16-9(13-8-3-4-8)7-15-10(17)12(14-11(15)18)5-1-2-6-12/h8H,1-7H2,(H,13,16)(H,14,18)

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Potential Energy
Epot(MMFF94)=21.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -1.71536  SlogP: 0.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711318  Sterimol/B1: 3.58442  Sterimol/B2: 3.60659  Sterimol/B3: 3.72939
  Sterimol/B4: 3.78085  Sterimol/L: 14.74 
 
 Surface and Volume Properties
  Accessible surface: 479.649  Positive charged surface: 326.061  Negative charged surface: 153.588  Volume: 237.875
  Hydrophobic surface: 299.915  Hydrophilic surface: 179.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.