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ASINEX-ZINC01406919

 MMsINC code: MMs00253510
Type: Ionized
Formula: C8H7N4O2-
SMILES:   O=C([O-])C=1C=Nc2n(nc(c2)C)C=1N
InChI:   InChI=1/C8H8N4O2/c1-4-2-6-10-3-5(8(13)14)7(9)12(6)11-4/h2-3H,9H2,1H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=35.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.17 g/mol  logS: -1.22983  SlogP: -1.21538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103166  Sterimol/B1: 2.37159  Sterimol/B2: 2.37484  Sterimol/B3: 3.47746
  Sterimol/B4: 4.51661  Sterimol/L: 12.1611 
 
 Surface and Volume Properties
  Accessible surface: 366.369  Positive charged surface: 203.292  Negative charged surface: 163.077  Volume: 166.125
  Hydrophobic surface: 175.48  Hydrophilic surface: 190.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00253509
ASINEX-ZINC01406919