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NCID-ZINC01718871

 MMsINC code: MMs02344128
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C1N(C)C(=O)N(C=C1NC(=O)C)C
InChI:   InChI=1/C8H11N3O3/c1-5(12)9-6-4-10(2)8(14)11(3)7(6)13/h4H,1-3H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=31.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -0.44655  SlogP: -0.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524357  Sterimol/B1: 2.68209  Sterimol/B2: 2.99073  Sterimol/B3: 4.49375
  Sterimol/B4: 4.88925  Sterimol/L: 11.3587 
 
 Surface and Volume Properties
  Accessible surface: 390.87  Positive charged surface: 281.474  Negative charged surface: 109.396  Volume: 177.375
  Hydrophobic surface: 274.713  Hydrophilic surface: 116.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.