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PUBCHEM-ZINC05807549

 MMsINC code: MMs03393722
Type: Neutral
Formula: C12H19N3O3
SMILES:   O=C1NC(=O)N(C=C1C)C(C(=O)N(CC)CC)C
InChI:   InChI=1/C12H19N3O3/c1-5-14(6-2)11(17)9(4)15-7-8(3)10(16)13-12(15)18/h7,9H,5-6H2,1-4H3,(H,13,16,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=35.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -1.37222  SlogP: 0.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166887  Sterimol/B1: 2.19133  Sterimol/B2: 3.65158  Sterimol/B3: 4.29819
  Sterimol/B4: 6.82767  Sterimol/L: 12.601 
 
 Surface and Volume Properties
  Accessible surface: 463.477  Positive charged surface: 303.264  Negative charged surface: 160.213  Volume: 245.5
  Hydrophobic surface: 293.538  Hydrophilic surface: 169.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.