MMsINC Database Search


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

MMsINC code: MMs02806567

Type: Neutral
Formula: C₂₄H₁₉N₅

SMILES:

n1ccccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H19N5/c1-3-9-18(10-4-1)21-16-29(20-12-5-2-6-13-20)24-22(21)23(27-17-28-24)26-15-19-11-7-8-14-25-19/h1-14,16-17H,15H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.873 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -6.72935	SlogP: 5.361	Reactive groups: 0

Topological Properties
Globularity: 0.0590054	Sterimol/B1: 2.48107	Sterimol/B2: 3.50403	Sterimol/B3: 3.76126
Sterimol/B4: 9.27116	Sterimol/L: 18.4936

Surface and Volume Properties
Accessible surface: 641.482	Positive charged surface: 404.738	Negative charged surface: 232.122	Volume: 371.125
Hydrophobic surface: 559.083	Hydrophilic surface: 82.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.