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MMsINC code: MMs00064163

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(N)\C(=C\c1c2c(n(c1)Cc1ccccc1)cccc2)\C#N

InChI:

InChI=1/C19H15N3O/c20-11-15(19(21)23)10-16-13-22(12-14-6-2-1-3-7-14)18-9-5-4-8-17(16)18/h1-10,13H,12H2,(H2,21,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6496 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.48159	SlogP: 3.34828	Reactive groups: 1

Topological Properties
Globularity: 0.102221	Sterimol/B1: 2.23036	Sterimol/B2: 3.18935	Sterimol/B3: 5.09598
Sterimol/B4: 8.75796	Sterimol/L: 14.6514

Surface and Volume Properties
Accessible surface: 537.415	Positive charged surface: 281.584	Negative charged surface: 250.773	Volume: 294.875
Hydrophobic surface: 363.889	Hydrophilic surface: 173.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.