MMsINC Database Search


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MMsINC code: MMs00586203

Type: Neutral
Formula: C₁₂H₉ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1)C=CC=N2

InChI:

InChI=1/C12H8ClN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0341 kcal/mol

Physical Properties
Molecular Weight: 230.678 g/mol	logS: -4.16818	SlogP: 2.8092	Reactive groups: 0

Topological Properties
Globularity: 3.35902e-07	Sterimol/B1: 2.0982	Sterimol/B2: 2.09956	Sterimol/B3: 3.31904
Sterimol/B4: 4.10848	Sterimol/L: 14.9782

Surface and Volume Properties
Accessible surface: 423.79	Positive charged surface: 249.489	Negative charged surface: 174.301	Volume: 211.75
Hydrophobic surface: 304.054	Hydrophilic surface: 119.736

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

MMs00586204
CHEMBRIDGE-ZINC00073562