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PUBCHEM-ZINC03748200

 MMsINC code: MMs03068717
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H14N2O2/c1-7-4-8(2)12(9(3)5-7)10-6-11(13(16)17)15-14-10/h4-6H,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=43.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.76018  SlogP: 2.70016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462209  Sterimol/B1: 2.95394  Sterimol/B2: 3.17629  Sterimol/B3: 4.34487
  Sterimol/B4: 5.13389  Sterimol/L: 14.4652 
 
 Surface and Volume Properties
  Accessible surface: 446.861  Positive charged surface: 264.349  Negative charged surface: 182.512  Volume: 223.5
  Hydrophobic surface: 293.604  Hydrophilic surface: 153.257
 
 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


MMs03068718
PUBCHEM-ZINC03748200