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PUBCHEM-ZINC03148855

 MMsINC code: MMs03001497
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N(CCC1)C(=O)\N=C\N(C)C
InChI:   InChI=1/C8H13N3O2/c1-10(2)6-9-8(13)11-5-3-4-7(11)12/h6H,3-5H2,1-2H3/b9-6+

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Potential Energy
Epot(MMFF94)=-4.35555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.39055  SlogP: 0.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324147  Sterimol/B1: 2.0462  Sterimol/B2: 2.62757  Sterimol/B3: 2.84155
  Sterimol/B4: 5.40143  Sterimol/L: 12.955 
 
 Surface and Volume Properties
  Accessible surface: 394.085  Positive charged surface: 327.517  Negative charged surface: 66.5683  Volume: 177.375
  Hydrophobic surface: 305.787  Hydrophilic surface: 88.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.