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MMsINC code: MMs00103156

Type: Neutral
Formula: C₁₉H₁₇ClN₅+

SMILES:

Clc1ccc(cc1)CN(Cc1ccccc1)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C19H16ClN5/c20-16-8-6-15(7-9-16)11-25(10-14-4-2-1-3-5-14)19-17-18(22-12-21-17)23-13-24-19/h1-9,12-13H,10-11H2,(H,21,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9072 kcal/mol

Physical Properties
Molecular Weight: 350.833 g/mol	logS: -5.95631	SlogP: 4.165	Reactive groups: 0

Topological Properties
Globularity: 0.402323	Sterimol/B1: 3.60388	Sterimol/B2: 3.95554	Sterimol/B3: 5.36733
Sterimol/B4: 6.54738	Sterimol/L: 12.8521

Surface and Volume Properties
Accessible surface: 551.702	Positive charged surface: 346.791	Negative charged surface: 204.911	Volume: 334.125
Hydrophobic surface: 422.103	Hydrophilic surface: 129.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00103157
ASINEX-ZINC00266358