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SPECS-ZINC04614273

 MMsINC code: MMs03939742
Type: Neutral
Formula: C12H17N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC1CCCC1
InChI:   InChI=1/C12H17N3O3/c1-14-10(16)9(11(17)15(2)12(14)18)7-13-8-5-3-4-6-8/h7-8,13H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=6.12455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -1.32083  SlogP: 0.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578644  Sterimol/B1: 2.59937  Sterimol/B2: 3.23932  Sterimol/B3: 3.64282
  Sterimol/B4: 6.58774  Sterimol/L: 13.8141 
 
 Surface and Volume Properties
  Accessible surface: 468.854  Positive charged surface: 358.634  Negative charged surface: 110.219  Volume: 236.125
  Hydrophobic surface: 370.638  Hydrophilic surface: 98.216
 
 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.