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PUBCHEM-ZINC02545448

 MMsINC code: MMs02898610
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)CC(c1cccnc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H14N2O2/c19-16(20)8-13(11-4-3-7-17-9-11)14-10-18-15-6-2-1-5-12(14)15/h1-7,9-10,13,18H,8H2,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -1.97189  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243006  Sterimol/B1: 2.4426  Sterimol/B2: 4.72892  Sterimol/B3: 5.22361
  Sterimol/B4: 5.68694  Sterimol/L: 12.826 
 
 Surface and Volume Properties
  Accessible surface: 482.255  Positive charged surface: 291.582  Negative charged surface: 185.957  Volume: 254
  Hydrophobic surface: 340.393  Hydrophilic surface: 141.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02898611
PUBCHEM-ZINC02545448