MMsINC Database Search


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

MMsINC code: MMs03620796

Type: Neutral
Formula: C₁₇H₁₇ClN₇+

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCCC[n+]2cc[nH]c2)cc1

InChI:

InChI=1/C17H16ClN7/c18-13-2-4-14(5-3-13)25-17-15(10-23-25)16(21-11-22-17)20-6-1-8-24-9-7-19-12-24/h2-5,7,9-12H,1,6,8H2,(H,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0701 kcal/mol

Physical Properties
Molecular Weight: 354.825 g/mol	logS: -4.36479	SlogP: 2.8531	Reactive groups: 0

Topological Properties
Globularity: 0.0226378	Sterimol/B1: 2.40924	Sterimol/B2: 3.17654	Sterimol/B3: 3.8778
Sterimol/B4: 6.40649	Sterimol/L: 21.3248

Surface and Volume Properties
Accessible surface: 627.039	Positive charged surface: 448.549	Negative charged surface: 173.114	Volume: 326.875
Hydrophobic surface: 438.876	Hydrophilic surface: 188.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.