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ENAMINE-ZINC00399842

 MMsINC code: MMs01229871
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1
InChI:   InChI=1/C8H13N3O2/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3,5H,4,9H2,1-2H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-11.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.08393  SlogP: -0.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130943  Sterimol/B1: 2.98724  Sterimol/B2: 3.41732  Sterimol/B3: 3.72656
  Sterimol/B4: 4.75773  Sterimol/L: 11.4105 
 
 Surface and Volume Properties
  Accessible surface: 359.046  Positive charged surface: 234.613  Negative charged surface: 124.433  Volume: 171.875
  Hydrophobic surface: 156.867  Hydrophilic surface: 202.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.