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ASINEX-ZINC00256545

 MMsINC code: MMs00100813
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C13H14N2O2/c1-3-9-10(4-2)15-12-7-8(13(16)17)5-6-11(12)14-9/h5-7H,3-4H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -1.6838  SlogP: 2.45274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055793  Sterimol/B1: 2.27899  Sterimol/B2: 2.31015  Sterimol/B3: 3.92284
  Sterimol/B4: 6.25031  Sterimol/L: 13.778 
 
 Surface and Volume Properties
  Accessible surface: 447.365  Positive charged surface: 277.94  Negative charged surface: 169.426  Volume: 223
  Hydrophobic surface: 277.433  Hydrophilic surface: 169.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00100814
ASINEX-ZINC00256545