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MAYBRIDGE-ZINC00085604

 MMsINC code: MMs02129563
Type: Neutral
Formula: C14H9N3O2
SMILES:   O1c2c(cc(cc2)C)C(=O)c2cc(C#N)c(nc12)N
InChI:   InChI=1/C14H9N3O2/c1-7-2-3-11-9(4-7)12(18)10-5-8(6-15)13(16)17-14(10)19-11/h2-5H,1H3,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.245 g/mol  logS: -3.91675  SlogP: 2.1806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863997  Sterimol/B1: 2.54612  Sterimol/B2: 2.59763  Sterimol/B3: 3.59841
  Sterimol/B4: 5.01596  Sterimol/L: 14.9727 
 
 Surface and Volume Properties
  Accessible surface: 452.884  Positive charged surface: 252.598  Negative charged surface: 200.286  Volume: 227.375
  Hydrophobic surface: 246.945  Hydrophilic surface: 205.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.