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MMsINC code: MMs01582120

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(Nc1ccccc1C)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C19H15N3O/c1-13-6-2-4-8-17(13)22-19(23)14(11-20)10-15-12-21-18-9-5-3-7-16(15)18/h2-10,12,21H,1H3,(H,22,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6235 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.69802	SlogP: 4.022	Reactive groups: 0

Topological Properties
Globularity: 0.0247635	Sterimol/B1: 2.22437	Sterimol/B2: 3.03771	Sterimol/B3: 3.83519
Sterimol/B4: 6.37524	Sterimol/L: 17.5842

Surface and Volume Properties
Accessible surface: 553.067	Positive charged surface: 284.472	Negative charged surface: 262.845	Volume: 296.625
Hydrophobic surface: 427.791	Hydrophilic surface: 125.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.