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PUBCHEM-ZINC06260197

 MMsINC code: MMs03644794
Type: Neutral
Formula: C10H11N2O2+
SMILES:   OC(=O)C([n+]1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C10H10N2O2/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12/h2-7H,1H3,(H,13,14)/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.21 g/mol  logS: -1.99725  SlogP: 1.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135467  Sterimol/B1: 2.34569  Sterimol/B2: 3.89713  Sterimol/B3: 4.48626
  Sterimol/B4: 5.04902  Sterimol/L: 11.6614 
 
 Surface and Volume Properties
  Accessible surface: 383.689  Positive charged surface: 246.808  Negative charged surface: 136.881  Volume: 181
  Hydrophobic surface: 219.621  Hydrophilic surface: 164.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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: no related molecules available.