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MMsINC code: MMs01063180

Type: Neutral
Formula: C₂₁H₁₆ClN₄+

SMILES:

Clc1ccc(cc1)C1n2c3c([nH+]c2NC(=C1)c1cccnc1)cccc3

InChI:

InChI=1/C21H15ClN4/c22-16-9-7-14(8-10-16)20-12-18(15-4-3-11-23-13-15)25-21-24-17-5-1-2-6-19(17)26(20)21/h1-13,20H,(H,24,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5499 kcal/mol

Physical Properties
Molecular Weight: 359.84 g/mol	logS: -5.80456	SlogP: 4.6553	Reactive groups: 0

Topological Properties
Globularity: 0.137331	Sterimol/B1: 2.9708	Sterimol/B2: 3.90839	Sterimol/B3: 4.39175
Sterimol/B4: 10.0785	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 597.129	Positive charged surface: 350.66	Negative charged surface: 246.469	Volume: 335.875
Hydrophobic surface: 507.349	Hydrophilic surface: 89.78

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01063181
CHEMDIV-ZINC06920131