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PUBCHEM-ZINC04419236

 MMsINC code: MMs03120289
Type: Neutral
Formula: C16H13N3O2
SMILES:   OC(=O)c1nc(n(n1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(12-5-3-2-4-6-12)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.66205  SlogP: 2.94092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616162  Sterimol/B1: 2.77763  Sterimol/B2: 3.25777  Sterimol/B3: 4.77193
  Sterimol/B4: 7.48172  Sterimol/L: 14.0619 
 
 Surface and Volume Properties
  Accessible surface: 509.05  Positive charged surface: 279.427  Negative charged surface: 229.623  Volume: 264.125
  Hydrophobic surface: 367.723  Hydrophilic surface: 141.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03120290
PUBCHEM-ZINC04419236