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MMsINC code: MMs02521476

Type: Neutral
Formula: C₁₅H₁₈ClN₆+

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCC[NH+](C)C)cc1

InChI:

InChI=1/C15H17ClN6/c1-21(2)8-7-17-14-13-9-20-22(15(13)19-10-18-14)12-5-3-11(16)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3652 kcal/mol

Physical Properties
Molecular Weight: 317.804 g/mol	logS: -3.76834	SlogP: 1.0253	Reactive groups: 0

Topological Properties
Globularity: 0.0147885	Sterimol/B1: 2.36324	Sterimol/B2: 3.24129	Sterimol/B3: 3.86363
Sterimol/B4: 5.67867	Sterimol/L: 19.8098

Surface and Volume Properties
Accessible surface: 573.043	Positive charged surface: 402.84	Negative charged surface: 164.744	Volume: 301.25
Hydrophobic surface: 435.668	Hydrophilic surface: 137.375

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

MMs02521477
NIH-ZINC00426489