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MMsINC code: MMs01930188

Type: Neutral
Formula: C₁₈H₁₇ClN₅+

SMILES:

Clc1ccc(cc1)-c1c2n(nc1C)C(n1cc[nH+]c1C)=CC(=N2)C

InChI:

InChI=1/C18H16ClN5/c1-11-10-16(23-9-8-20-13(23)3)24-18(21-11)17(12(2)22-24)14-4-6-15(19)7-5-14/h4-10H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4142 kcal/mol

Physical Properties
Molecular Weight: 338.822 g/mol	logS: -4.99989	SlogP: 3.70593	Reactive groups: 0

Topological Properties
Globularity: 0.0518953	Sterimol/B1: 1.99804	Sterimol/B2: 2.42226	Sterimol/B3: 3.88169
Sterimol/B4: 9.03889	Sterimol/L: 16.8474

Surface and Volume Properties
Accessible surface: 592.557	Positive charged surface: 371.218	Negative charged surface: 221.34	Volume: 321.375
Hydrophobic surface: 487.025	Hydrophilic surface: 105.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01930189
IBS-ZINC05206835