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PUBCHEM-ZINC00418161

 MMsINC code: MMs02679992
Type: Ionized
Formula: C12H13N2O2-
SMILES:   O=C([O-])CCn1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C12H14N2O2/c1-8-5-10-11(6-9(8)2)14(7-13-10)4-3-12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.248 g/mol  logS: -2.78464  SlogP: 1.05954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573968  Sterimol/B1: 2.93487  Sterimol/B2: 3.1178  Sterimol/B3: 4.33501
  Sterimol/B4: 4.72111  Sterimol/L: 12.7207 
 
 Surface and Volume Properties
  Accessible surface: 431.596  Positive charged surface: 252.496  Negative charged surface: 179.1  Volume: 211.875
  Hydrophobic surface: 304.159  Hydrophilic surface: 127.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02679991
PUBCHEM-ZINC00418161