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ENAMINE-ZINC03379300

 MMsINC code: MMs01405868
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1NC(=O)N(C)C(N)=C1N(C)C
InChI:   InChI=1/C7H12N4O2/c1-10(2)4-5(8)11(3)7(13)9-6(4)12/h8H2,1-3H3,(H,9,12,13)

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Potential Energy
Epot(MMFF94)=28.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.31662  SlogP: -1.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133546  Sterimol/B1: 2.77295  Sterimol/B2: 2.97961  Sterimol/B3: 3.52073
  Sterimol/B4: 5.39942  Sterimol/L: 10.3759 
 
 Surface and Volume Properties
  Accessible surface: 363.486  Positive charged surface: 296.324  Negative charged surface: 67.1616  Volume: 166.5
  Hydrophobic surface: 208.394  Hydrophilic surface: 155.092
 
 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.