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PUBCHEM-ZINC01620148

 MMsINC code: MMs02816450
Type: Neutral
Formula: C7H7N3O3
SMILES:   O=C1C2=C(NC(=O)N(C)C2=O)NC1
InChI:   InChI=1/C7H7N3O3/c1-10-6(12)4-3(11)2-8-5(4)9-7(10)13/h8H,2H2,1H3,(H,9,13)

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Potential Energy
Epot(MMFF94)=0.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -0.91854  SlogP: -1.4481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281304  Sterimol/B1: 2.3818  Sterimol/B2: 2.51303  Sterimol/B3: 3.82619
  Sterimol/B4: 4.37958  Sterimol/L: 10.2591 
 
 Surface and Volume Properties
  Accessible surface: 339.774  Positive charged surface: 245.72  Negative charged surface: 94.054  Volume: 147.125
  Hydrophobic surface: 126.219  Hydrophilic surface: 213.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.