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COMGENEX-ZINC06773875

 MMsINC code: MMs01205844
Type: Ionized
Formula: C14H13N2O2-
SMILES:   O=C([O-])c1c(nn(c1C)-c1ccccc1)C1CC1
InChI:   InChI=1/C14H14N2O2/c1-9-12(14(17)18)13(10-7-8-10)15-16(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.27 g/mol  logS: -2.69692  SlogP: 1.42162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536408  Sterimol/B1: 2.35431  Sterimol/B2: 2.46408  Sterimol/B3: 3.61069
  Sterimol/B4: 7.21617  Sterimol/L: 13.2686 
 
 Surface and Volume Properties
  Accessible surface: 459.626  Positive charged surface: 242.935  Negative charged surface: 216.69  Volume: 235
  Hydrophobic surface: 332.131  Hydrophilic surface: 127.495
 
 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:


MMs01205843
COMGENEX-ZINC06773875