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ASINEX-ZINC00052717

 MMsINC code: MMs00065609
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1ccc(cc1)Cn1nc(cc1C)C
InChI:   InChI=1/C13H14N2O2/c1-9-7-10(2)15(14-9)8-11-3-5-12(6-4-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.07901  SlogP: 2.51284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130559  Sterimol/B1: 2.4656  Sterimol/B2: 2.53457  Sterimol/B3: 4.91285
  Sterimol/B4: 6.52688  Sterimol/L: 13.8753 
 
 Surface and Volume Properties
  Accessible surface: 457.83  Positive charged surface: 277.304  Negative charged surface: 180.527  Volume: 229
  Hydrophobic surface: 332.76  Hydrophilic surface: 125.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00065610
ASINEX-ZINC00052717