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AURORAFEINCHEMIE-ZINC06740892

 MMsINC code: MMs00480693
Type: Ionized
Formula: C8H5N4O2-
SMILES:   O=C([O-])c1n[nH]c(c1)-c1nccnc1
InChI:   InChI=1/C8H6N4O2/c13-8(14)6-3-5(11-12-6)7-4-9-1-2-10-7/h1-4H,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=69.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.154 g/mol  logS: -0.05139  SlogP: -0.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.95133e-08  Sterimol/B1: 2.09739  Sterimol/B2: 2.09762  Sterimol/B3: 3.5753
  Sterimol/B4: 3.97271  Sterimol/L: 13.0738 
 
 Surface and Volume Properties
  Accessible surface: 357.796  Positive charged surface: 211.907  Negative charged surface: 145.889  Volume: 159.125
  Hydrophobic surface: 170.783  Hydrophilic surface: 187.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs00480692
AURORAFEINCHEMIE-ZINC06740892