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PUBCHEM-ZINC02044837

 MMsINC code: MMs02864480
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-/m1/s1

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Potential Energy
Epot(MMFF94)=4.16884 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: 0.170814  Sterimol/B1: 2.35694  Sterimol/B2: 3.95026  Sterimol/B3: 4.31253
  Sterimol/B4: 5.44391  Sterimol/L: 11.3656 
 
 Surface and Volume Properties
  Accessible surface: 372.147  Positive charged surface: 172.778  Negative charged surface: 199.37  Volume: 170.75
  Hydrophobic surface: 89.4806  Hydrophilic surface: 282.6664
 
 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:


MMs02864479
PUBCHEM-ZINC02044837