MMsINC Database Search


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

MMsINC code: MMs01008413

Type: Neutral
Formula: C₂₀H₁₇N₅

SMILES:

n1ccc(cc1)C1=NC(=Nc2cc(ccc2N1)CC)c1ccncc1

InChI:

InChI=1/C20H17N5/c1-2-14-3-4-17-18(13-14)24-20(16-7-11-22-12-8-16)25-19(23-17)15-5-9-21-10-6-15/h3-13H,2H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3328 kcal/mol

Physical Properties
Molecular Weight: 327.391 g/mol	logS: -4.35084	SlogP: 3.98957	Reactive groups: 0

Topological Properties
Globularity: 0.10108	Sterimol/B1: 2.11186	Sterimol/B2: 5.1551	Sterimol/B3: 6.91028
Sterimol/B4: 7.36366	Sterimol/L: 14.3847

Surface and Volume Properties
Accessible surface: 590.852	Positive charged surface: 418.808	Negative charged surface: 172.045	Volume: 321.25
Hydrophobic surface: 497.157	Hydrophilic surface: 93.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.