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MMsINC code: MMs02647834

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C(C)=C

InChI:

InChI=1/C17H15N3O/c1-11(2)17(21)18-13-9-7-12(8-10-13)16-19-14-5-3-4-6-15(14)20-16/h3-10H,1H2,2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5211 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.20551	SlogP: 3.7445	Reactive groups: 0

Topological Properties
Globularity: 0.00915748	Sterimol/B1: 2.50889	Sterimol/B2: 3.20036	Sterimol/B3: 3.24204
Sterimol/B4: 4.76545	Sterimol/L: 18.0948

Surface and Volume Properties
Accessible surface: 533.835	Positive charged surface: 294.88	Negative charged surface: 238.956	Volume: 273.25
Hydrophobic surface: 426.281	Hydrophilic surface: 107.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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.