MMsINC Database Search


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

MMsINC code: MMs00849232

Type: Tautomer
Formula: C₁₉H₁₆N₄

SMILES:

n1ccc(Nc2ccccc2)c(C#N)c1NCc1ccccc1

InChI:

InChI=1/C19H16N4/c20-13-17-18(23-16-9-5-2-6-10-16)11-12-21-19(17)22-14-15-7-3-1-4-8-15/h1-12H,14H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3413 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.97361	SlogP: 4.57538	Reactive groups: 0

Topological Properties
Globularity: 0.0420231	Sterimol/B1: 3.4623	Sterimol/B2: 3.92432	Sterimol/B3: 4.17228
Sterimol/B4: 5.08238	Sterimol/L: 18.5245

Surface and Volume Properties
Accessible surface: 577.919	Positive charged surface: 343.273	Negative charged surface: 234.645	Volume: 302
Hydrophobic surface: 474.286	Hydrophilic surface: 103.633

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

search links for this molecule:

Parent related molecule:

MMs00849231
CHEMDIV-ZINC00296234