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PUBCHEM-ZINC05491418

MMsINC code: MMs03285717

Type: Ionized
Formula: C17H15N2O2-
SMILES:   O=C([O-])CC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H16N2O2/c20-16(21)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)19-17/h1-9,13H,10-11H2,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.319 g/mol  logS: -3.51357  SlogP: 2.02917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792827  Sterimol/B1: 3.5673  Sterimol/B2: 3.81222  Sterimol/B3: 4.08931
  Sterimol/B4: 6.24034  Sterimol/L: 16.127 
 
 Surface and Volume Properties
  Accessible surface: 518.193  Positive charged surface: 279.1  Negative charged surface: 239.093  Volume: 272.375
  Hydrophobic surface: 414.081  Hydrophilic surface: 104.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs03285716
PUBCHEM-ZINC05491418