MMsINC Database Search


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MMsINC code: MMs00838967

Type: Neutral
Formula: C₂₀H₁₅ClN₃+

SMILES:

Clc1cc(ccc1)C1n2c([nH+]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H14ClN3/c21-14-7-5-6-13(12-14)19-22-16-9-2-1-8-15(16)20-23-17-10-3-4-11-18(17)24(19)20/h1-12,19,22H/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5027 kcal/mol

Physical Properties
Molecular Weight: 332.814 g/mol	logS: -6.68808	SlogP: 4.8437	Reactive groups: 0

Topological Properties
Globularity: 0.169907	Sterimol/B1: 4.04144	Sterimol/B2: 5.18747	Sterimol/B3: 5.58222
Sterimol/B4: 6.2023	Sterimol/L: 13.0661

Surface and Volume Properties
Accessible surface: 553.91	Positive charged surface: 290.247	Negative charged surface: 263.663	Volume: 314.5
Hydrophobic surface: 498.507	Hydrophilic surface: 55.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00838968
CHEMDIV-ZINC00203628