MMsINC Database Search


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MMsINC code: MMs00102029

Type: Neutral
Formula: C₂₀H₁₃ClN₃+

SMILES:

Clc1ccccc1C=1n2c([nH+]c3c2cccc3)-c2c(N=1)cccc2

InChI:

InChI=1/C20H12ClN3/c21-15-9-3-1-7-13(15)19-22-16-10-4-2-8-14(16)20-23-17-11-5-6-12-18(17)24(19)20/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2727 kcal/mol

Physical Properties
Molecular Weight: 330.798 g/mol	logS: -7.52249	SlogP: 4.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0802978	Sterimol/B1: 3.58309	Sterimol/B2: 4.27742	Sterimol/B3: 4.73494
Sterimol/B4: 7.21008	Sterimol/L: 13.8995

Surface and Volume Properties
Accessible surface: 539.511	Positive charged surface: 283.765	Negative charged surface: 255.746	Volume: 307.375
Hydrophobic surface: 494.353	Hydrophilic surface: 45.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules

MMs00102030
ASINEX-ZINC00261917