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ACROSORGANICS-ZINC00170472

 MMsINC code: MMs00006462
Type: Ionized
Formula: C8H9N2O2-
SMILES:   O=C([O-])c1c(cc(nc1N)C)C
InChI:   InChI=1/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=13.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.172 g/mol  logS: -1.17604  SlogP: -0.35586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333376  Sterimol/B1: 2.33418  Sterimol/B2: 2.38365  Sterimol/B3: 2.38468
  Sterimol/B4: 7.10546  Sterimol/L: 10.2957 
 
 Surface and Volume Properties
  Accessible surface: 340.878  Positive charged surface: 204.43  Negative charged surface: 136.448  Volume: 155.125
  Hydrophobic surface: 195.844  Hydrophilic surface: 145.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00006461
ACROSORGANICS-ZINC00170472