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NCID-ZINC05103568

 MMsINC code: MMs02439949
Type: Tautomer
Formula: C6H7N3O3
SMILES:   O=C\1N(C)C(=O)NC(=O)/C/1=C/N
InChI:   InChI=1/C6H7N3O3/c1-9-5(11)3(2-7)4(10)8-6(9)12/h2H,7H2,1H3,(H,8,10,12)/b3-2+

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Potential Energy
Epot(MMFF94)=-7.75593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.39532  SlogP: -1.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169808  Sterimol/B1: 2.16779  Sterimol/B2: 2.51899  Sterimol/B3: 3.10461
  Sterimol/B4: 4.91313  Sterimol/L: 10.4365 
 
 Surface and Volume Properties
  Accessible surface: 323.813  Positive charged surface: 211.235  Negative charged surface: 112.578  Volume: 138
  Hydrophobic surface: 119.794  Hydrophilic surface: 204.019
 
 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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Parent related molecule:


MMs02439948
NCID-ZINC05103568