MMsINC Database Search


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

MMsINC code: MMs01266234

Type: Tautomer
Formula: C₁₇H₂₂N₅+3

SMILES:

[nH+]1c2c([nH]c1C[NH+]1CCN(CC1)c1[nH+]cccc1)cccc2

InChI:

InChI=1/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20)/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.872 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -2.35839	SlogP: -0.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0542213	Sterimol/B1: 3.08432	Sterimol/B2: 3.10894	Sterimol/B3: 4.00075
Sterimol/B4: 5.68607	Sterimol/L: 18.0862

Surface and Volume Properties
Accessible surface: 567.482	Positive charged surface: 436.765	Negative charged surface: 130.717	Volume: 304.875
Hydrophobic surface: 425.431	Hydrophilic surface: 142.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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:

Parent related molecule:

MMs01266233
ENAMINE-ZINC02636890