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MMsINC code: MMs01940071

Type: Neutral
Formula: C₁₇H₂₁ClN₅+

SMILES:

Clc1cc2c3ncnc(NCC[NH+]4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H20ClN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.102 kcal/mol

Physical Properties
Molecular Weight: 330.843 g/mol	logS: -3.86278	SlogP: 2.2452	Reactive groups: 0

Topological Properties
Globularity: 0.0223415	Sterimol/B1: 2.92233	Sterimol/B2: 3.14079	Sterimol/B3: 3.47913
Sterimol/B4: 6.8398	Sterimol/L: 19.8303

Surface and Volume Properties
Accessible surface: 593.775	Positive charged surface: 403.532	Negative charged surface: 184.885	Volume: 315.5
Hydrophobic surface: 467.749	Hydrophilic surface: 126.026

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

MMs01940072
IBS-ZINC05341732