MMsINC Database Search


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MMsINC code: MMs00855676

Type: Neutral
Formula: C₁₆H₁₄ClN₂+

SMILES:

Clc1ccccc1-c1[nH+]c2c(n1CC=C)cccc2

InChI:

InChI=1/C16H13ClN2/c1-2-11-19-15-10-6-5-9-14(15)18-16(19)12-7-3-4-8-13(12)17/h2-10H,1,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2911 kcal/mol

Physical Properties
Molecular Weight: 269.755 g/mol	logS: -5.59038	SlogP: 4.2282	Reactive groups: 0

Topological Properties
Globularity: 0.137617	Sterimol/B1: 2.097	Sterimol/B2: 4.1472	Sterimol/B3: 4.26006
Sterimol/B4: 8.50598	Sterimol/L: 13.8124

Surface and Volume Properties
Accessible surface: 490.606	Positive charged surface: 264.429	Negative charged surface: 226.178	Volume: 265.875
Hydrophobic surface: 408.227	Hydrophilic surface: 82.379

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

MMs00855677
CHEMDIV-ZINC00617637