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PUBCHEM-ZINC03748181

 MMsINC code: MMs03068708
Type: Ionized
Formula: C12H11N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C12H12N2O2/c1-7-3-4-9(5-8(7)2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.232 g/mol  logS: -3.54671  SlogP: 1.05704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107783  Sterimol/B1: 2.3812  Sterimol/B2: 2.38828  Sterimol/B3: 3.24566
  Sterimol/B4: 5.2555  Sterimol/L: 13.8992 
 
 Surface and Volume Properties
  Accessible surface: 425.495  Positive charged surface: 216.1  Negative charged surface: 209.395  Volume: 206.125
  Hydrophobic surface: 269.01  Hydrophilic surface: 156.485
 
 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:


MMs03068707
PUBCHEM-ZINC03748181