MMsINC Database Search


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

MMsINC code: MMs02443076

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1c2c(nccc2NC(c2ccccc2)c2ccccc2)nc1

InChI:

InChI=1/C19H16N4/c1-3-7-14(8-4-1)17(15-9-5-2-6-10-15)23-16-11-12-20-19-18(16)21-13-22-19/h1-13,17H,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1203 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.11576	SlogP: 4.2549	Reactive groups: 0

Topological Properties
Globularity: 0.272069	Sterimol/B1: 2.15465	Sterimol/B2: 4.034	Sterimol/B3: 4.869
Sterimol/B4: 8.71795	Sterimol/L: 13.253

Surface and Volume Properties
Accessible surface: 545.117	Positive charged surface: 331.213	Negative charged surface: 213.904	Volume: 298.25
Hydrophobic surface: 468.601	Hydrophilic surface: 76.516

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

MMs02443077
NCID-ZINC05120865