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MMsINC code: MMs01846711

Type: Neutral
Formula: C₁₇H₁₇ClN₇+

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCCCn2cc[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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0273 kcal/mol

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

Topological Properties
Globularity: 0.0161122	Sterimol/B1: 3.39625	Sterimol/B2: 3.46621	Sterimol/B3: 4.21416
Sterimol/B4: 4.87075	Sterimol/L: 21.5927

Surface and Volume Properties
Accessible surface: 630.756	Positive charged surface: 447.678	Negative charged surface: 177.109	Volume: 331
Hydrophobic surface: 441.524	Hydrophilic surface: 189.232

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

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Ions/Tautomers related molecules

MMs01846712
IBS-ZINC02374312