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MMsINC code: MMs01805522

Type: Neutral
Formula: C₁₅H₁₉ClN₅+

SMILES:

Clc1cc2c3ncnc(NCCC[NH+](C)C)c3[nH]c2cc1

InChI:

InChI=1/C15H18ClN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2255 kcal/mol

Physical Properties
Molecular Weight: 304.805 g/mol	logS: -3.3104	SlogP: 1.711	Reactive groups: 0

Topological Properties
Globularity: 0.0180712	Sterimol/B1: 2.36324	Sterimol/B2: 3.86598	Sterimol/B3: 4.73483
Sterimol/B4: 5.41031	Sterimol/L: 19.1326

Surface and Volume Properties
Accessible surface: 568.222	Positive charged surface: 398.961	Negative charged surface: 163.652	Volume: 292.625
Hydrophobic surface: 405.585	Hydrophilic surface: 162.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01805523
IBS-ZINC02215787