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PUBCHEM-ZINC02021961

 MMsINC code: MMs02856994
Type: Neutral
Formula: C17H16N2O2
SMILES:   OC(=O)C(CC)c1ccc(-n2nc3c(cccc3)c2)cc1
InChI:   InChI=1/C17H16N2O2/c1-2-15(17(20)21)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)18-19/h3-11,15H,2H2,1H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.13333  SlogP: 3.6037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402335  Sterimol/B1: 2.40029  Sterimol/B2: 3.90935  Sterimol/B3: 4.03056
  Sterimol/B4: 4.96846  Sterimol/L: 16.6844 
 
 Surface and Volume Properties
  Accessible surface: 522.273  Positive charged surface: 293.051  Negative charged surface: 223.275  Volume: 275
  Hydrophobic surface: 384.052  Hydrophilic surface: 138.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02856995
PUBCHEM-ZINC02021961