MMsINC Database Search


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

MMsINC code: MMs01681617

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1C#N)C

InChI:

InChI=1/C18H16N4O/c1-22(11-14-7-3-2-6-13(14)10-19)12-17-20-16-9-5-4-8-15(16)18(23)21-17/h2-9H,11-12H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5454 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.20817	SlogP: 2.73008	Reactive groups: 0

Topological Properties
Globularity: 0.109085	Sterimol/B1: 2.21033	Sterimol/B2: 3.95618	Sterimol/B3: 5.55269
Sterimol/B4: 6.792	Sterimol/L: 14.8761

Surface and Volume Properties
Accessible surface: 544.654	Positive charged surface: 332.012	Negative charged surface: 212.641	Volume: 298.875
Hydrophobic surface: 402.522	Hydrophilic surface: 142.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01681618
ENAMINE-ZINC06590417