MMsINC Database Search


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MMsINC code: MMs00838969

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1631 kcal/mol

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

Topological Properties
Globularity: 0.150797	Sterimol/B1: 3.95471	Sterimol/B2: 4.10346	Sterimol/B3: 5.87035
Sterimol/B4: 6.33621	Sterimol/L: 13.4199

Surface and Volume Properties
Accessible surface: 554.241	Positive charged surface: 291.161	Negative charged surface: 263.081	Volume: 316.25
Hydrophobic surface: 498.932	Hydrophilic surface: 55.309

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

MMs00838970
CHEMDIV-ZINC00203630