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IFLAB-ZINC00144242

 MMsINC code: MMs01975305
Type: Neutral
Formula: C18H16N4O
SMILES:   O(CC)c1ccc(N\C=C(/C#N)\c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C18H16N4O/c1-2-23-15-9-7-14(8-10-15)20-12-13(11-19)18-21-16-5-3-4-6-17(16)22-18/h3-10,12,20H,2H2,1H3,(H,21,22)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.23788  SlogP: 3.93818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00356622  Sterimol/B1: 2.37455  Sterimol/B2: 2.37593  Sterimol/B3: 3.15919
  Sterimol/B4: 8.06814  Sterimol/L: 18.6765 
 
 Surface and Volume Properties
  Accessible surface: 588.323  Positive charged surface: 334.034  Negative charged surface: 254.29  Volume: 301.625
  Hydrophobic surface: 446.676  Hydrophilic surface: 141.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.