MMsINC Database Search


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MMsINC code: MMs02096318

Type: Neutral
Formula: C₁₉H₁₅ClN₃+

SMILES:

Clc1ncccc1-c1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C19H14ClN3/c20-18-15(9-6-12-21-18)19-22-16-10-4-5-11-17(16)23(19)13-14-7-2-1-3-8-14/h1-12H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9048 kcal/mol

Physical Properties
Molecular Weight: 320.803 g/mol	logS: -5.91517	SlogP: 4.4855	Reactive groups: 0

Topological Properties
Globularity: 0.181422	Sterimol/B1: 2.25598	Sterimol/B2: 3.91544	Sterimol/B3: 4.53688
Sterimol/B4: 8.08883	Sterimol/L: 13.3821

Surface and Volume Properties
Accessible surface: 520.415	Positive charged surface: 307.953	Negative charged surface: 212.462	Volume: 308
Hydrophobic surface: 463.461	Hydrophilic surface: 56.954

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: 1

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Ions/Tautomers related molecules

MMs02096319
KEYORGANICS-ZINC01386004