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CHEMDIV-ZINC00468424

 MMsINC code: MMs00853748
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1ccc(cc1)Cc1c(n[nH]c1C)C
InChI:   InChI=1/C13H14N2O2/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=50.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.22003  SlogP: 2.31551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111547  Sterimol/B1: 2.14871  Sterimol/B2: 3.44101  Sterimol/B3: 3.4581
  Sterimol/B4: 7.15546  Sterimol/L: 12.5254 
 
 Surface and Volume Properties
  Accessible surface: 436.972  Positive charged surface: 262.262  Negative charged surface: 174.71  Volume: 224.625
  Hydrophobic surface: 276.152  Hydrophilic surface: 160.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00853749
CHEMDIV-ZINC00468424