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NCID-ZINC01681044

 MMsINC code: MMs02315027
Type: Ionized
Formula: C8H6N3O4-
SMILES:   O=C1NC(=O)N(C=C1C#N)C(C(=O)[O-])C
InChI:   InChI=1/C8H7N3O4/c1-4(7(13)14)11-3-5(2-9)6(12)10-8(11)15/h3-4H,1H3,(H,13,14)(H,10,12,15)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=4.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.153 g/mol  logS: -1.27752  SlogP: -1.91592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17089  Sterimol/B1: 2.35769  Sterimol/B2: 3.95102  Sterimol/B3: 4.31258
  Sterimol/B4: 5.44504  Sterimol/L: 11.3647 
 
 Surface and Volume Properties
  Accessible surface: 375.369  Positive charged surface: 175.24  Negative charged surface: 200.129  Volume: 170.875
  Hydrophobic surface: 89.3347  Hydrophilic surface: 286.0343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02315026
NCID-ZINC01681044