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NCID-ZINC03957331

 MMsINC code: MMs02382411
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)C
InChI:   InChI=1/C8H11N3O3/c1-4(12)5-6(9)10(2)8(14)11(3)7(5)13/h9H2,1-3H3

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Potential Energy
Epot(MMFF94)=11.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -0.59549  SlogP: -0.7305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042276  Sterimol/B1: 2.46649  Sterimol/B2: 2.51867  Sterimol/B3: 4.20091
  Sterimol/B4: 5.30328  Sterimol/L: 10.7125 
 
 Surface and Volume Properties
  Accessible surface: 364.282  Positive charged surface: 275.758  Negative charged surface: 88.5241  Volume: 174.375
  Hydrophobic surface: 222.85  Hydrophilic surface: 141.432
 
 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.