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PUBCHEM-ZINC02532357

 MMsINC code: MMs02895840
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=C1NC(=O)N(C)C(NCC=C)=C1
InChI:   InChI=1/C8H11N3O2/c1-3-4-9-6-5-7(12)10-8(13)11(6)2/h3,5,9H,1,4H2,2H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-16.0169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.92499  SlogP: -0.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426285  Sterimol/B1: 1.97548  Sterimol/B2: 2.55738  Sterimol/B3: 2.91693
  Sterimol/B4: 7.0733  Sterimol/L: 12.0513 
 
 Surface and Volume Properties
  Accessible surface: 377.364  Positive charged surface: 240.985  Negative charged surface: 136.379  Volume: 170
  Hydrophobic surface: 175.891  Hydrophilic surface: 201.473
 
 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.