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ASINEX-ZINC04993455

 MMsINC code: MMs00426068
Type: Neutral
Formula: C12H12N2O3
SMILES:   Oc1n(nc(C)c1C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H12N2O3/c1-7-8(2)13-14(11(7)15)10-5-3-9(4-6-10)12(16)17/h3-6,15H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=70.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.93136  SlogP: 1.89294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305631  Sterimol/B1: 2.52902  Sterimol/B2: 2.5752  Sterimol/B3: 3.20103
  Sterimol/B4: 5.60364  Sterimol/L: 14.22 
 
 Surface and Volume Properties
  Accessible surface: 447.923  Positive charged surface: 258.252  Negative charged surface: 189.672  Volume: 216.25
  Hydrophobic surface: 301.95  Hydrophilic surface: 145.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00426069
ASINEX-ZINC04993455