MMsINC Database Search


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MMsINC code: MMs00330298

Type: Neutral
Formula: C₁₄H₁₂ClN₂+

SMILES:

Clc1cc(ccc1)Cn1c2c([nH+]c1)cccc2

InChI:

InChI=1/C14H11ClN2/c15-12-5-3-4-11(8-12)9-17-10-16-13-6-1-2-7-14(13)17/h1-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3996 kcal/mol

Physical Properties
Molecular Weight: 243.717 g/mol	logS: -4.17639	SlogP: 3.4235	Reactive groups: 0

Topological Properties
Globularity: 0.132972	Sterimol/B1: 2.97371	Sterimol/B2: 3.265	Sterimol/B3: 4.12298
Sterimol/B4: 4.6302	Sterimol/L: 14.3778

Surface and Volume Properties
Accessible surface: 452.958	Positive charged surface: 255.487	Negative charged surface: 197.471	Volume: 235.625
Hydrophobic surface: 385.496	Hydrophilic surface: 67.462

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

MMs00330299
ASINEX-ZINC04385640