MMsINC Database Search


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

MMsINC code: MMs01734286

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1c(cc(nc1Nc1nc(c2cc(ccc2n1)C)C)C)C

InChI:

InChI=1/C16H17N5/c1-9-5-6-14-13(7-9)12(4)19-16(20-14)21-15-17-10(2)8-11(3)18-15/h5-8H,1-4H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4383 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -5.27517	SlogP: 3.39708	Reactive groups: 0

Topological Properties
Globularity: 0.0111049	Sterimol/B1: 2.10313	Sterimol/B2: 2.51215	Sterimol/B3: 3.22852
Sterimol/B4: 7.04083	Sterimol/L: 15.8547

Surface and Volume Properties
Accessible surface: 530.088	Positive charged surface: 342.648	Negative charged surface: 182.13	Volume: 276.25
Hydrophobic surface: 445.873	Hydrophilic surface: 84.215

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.