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PUBCHEM-ZINC03748200

 MMsINC code: MMs03068718
Type: Ionized
Formula: C13H13N2O2-
SMILES:   O=C([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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -4.02063  SlogP: 1.36546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807651  Sterimol/B1: 3.59916  Sterimol/B2: 3.60266  Sterimol/B3: 4.81785
  Sterimol/B4: 4.91693  Sterimol/L: 13.9589 
 
 Surface and Volume Properties
  Accessible surface: 448.384  Positive charged surface: 246.955  Negative charged surface: 201.428  Volume: 222.875
  Hydrophobic surface: 303.577  Hydrophilic surface: 144.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03068717
PUBCHEM-ZINC03748200