MMsINC Database Search


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

MMsINC code: MMs01551450

Type: Tautomer
Formula: C₁₆H₁₅N₅

SMILES:

n12c3c(nc1NC(=NC2c1cc(ccc1)C)N)cccc3

InChI:

InChI=1/C16H15N5/c1-10-5-4-6-11(9-10)14-19-15(17)20-16-18-12-7-2-3-8-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2272 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -4.81579	SlogP: 2.72732	Reactive groups: 0

Topological Properties
Globularity: 0.154994	Sterimol/B1: 3.1828	Sterimol/B2: 4.26319	Sterimol/B3: 4.96077
Sterimol/B4: 7.36492	Sterimol/L: 11.9471

Surface and Volume Properties
Accessible surface: 495.817	Positive charged surface: 299.73	Negative charged surface: 196.087	Volume: 267
Hydrophobic surface: 347.32	Hydrophilic surface: 148.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01551449
ENAMINE-ZINC04741632