MMsINC Database Search


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

MMsINC code: MMs00918987

Type: Tautomer
Formula: C₁₉H₁₆N₄

SMILES:

n12c(nc(-c3ncccc3)c1Nc1ccccc1)C(=CC=C2)C

InChI:

InChI=1/C19H16N4/c1-14-8-7-13-23-18(14)22-17(16-11-5-6-12-20-16)19(23)21-15-9-3-2-4-10-15/h2-13,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.275 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.67009	SlogP: 4.5763	Reactive groups: 0

Topological Properties
Globularity: 0.107403	Sterimol/B1: 3.33002	Sterimol/B2: 4.00574	Sterimol/B3: 6.46892
Sterimol/B4: 6.48181	Sterimol/L: 12.988

Surface and Volume Properties
Accessible surface: 553.561	Positive charged surface: 338.105	Negative charged surface: 215.455	Volume: 300.375
Hydrophobic surface: 524.042	Hydrophilic surface: 29.519

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:

Parent related molecule:

MMs00918986
CHEMDIV-ZINC03906231