MMsINC Database Search


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

MMsINC code: MMs03218275

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c2c(ccc(N)c2)c(Nc2ccc(N)cc2)c2c1cccc2

InChI:

InChI=1/C19H16N4/c20-12-5-8-14(9-6-12)22-19-15-3-1-2-4-17(15)23-18-11-13(21)7-10-16(18)19/h1-11H,20-21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.311 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.88218	SlogP: 4.296	Reactive groups: 0

Topological Properties
Globularity: 0.141422	Sterimol/B1: 2.79655	Sterimol/B2: 3.63458	Sterimol/B3: 4.26471
Sterimol/B4: 9.76174	Sterimol/L: 13.7124

Surface and Volume Properties
Accessible surface: 538.558	Positive charged surface: 335.619	Negative charged surface: 196.934	Volume: 295.375
Hydrophobic surface: 375.684	Hydrophilic surface: 162.874

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.