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MMsINC code: MMs01871176

Type: Neutral
Formula: C₁₆H₁₄ClN₂+

SMILES:

Clc1ccc(cc1)\C=C/c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C16H13ClN2/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-11H,1H3/p+1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9 kcal/mol

Physical Properties
Molecular Weight: 269.755 g/mol	logS: -4.48759	SlogP: 4.1754	Reactive groups: 0

Topological Properties
Globularity: 0.101622	Sterimol/B1: 2.12864	Sterimol/B2: 3.6065	Sterimol/B3: 3.81182
Sterimol/B4: 7.74295	Sterimol/L: 13.4355

Surface and Volume Properties
Accessible surface: 503.997	Positive charged surface: 288.717	Negative charged surface: 215.279	Volume: 263.875
Hydrophobic surface: 456.088	Hydrophilic surface: 47.909

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

MMs01871177
IBS-ZINC03877123