MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00293124

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15N3O/c1-22-18(21-17-9-5-3-7-15(17)19(22)23)11-10-13-12-20-16-8-4-2-6-14(13)16/h2-12,20H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2695 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.64908	SlogP: 3.9969	Reactive groups: 0

Topological Properties
Globularity: 0.00255565	Sterimol/B1: 2.08453	Sterimol/B2: 2.1022	Sterimol/B3: 2.51271
Sterimol/B4: 8.38933	Sterimol/L: 16.6493

Surface and Volume Properties
Accessible surface: 548.686	Positive charged surface: 308.642	Negative charged surface: 234.175	Volume: 292.125
Hydrophobic surface: 448.974	Hydrophilic surface: 99.712

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.