MMsINC Database Search


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MMsINC code: MMs01851130

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₅+

SMILES:

Clc1ncnc(Cl)c1Nc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C12H9Cl2N5/c1-19-8-5-3-2-4-7(8)17-12(19)18-9-10(13)15-6-16-11(9)14/h2-6H,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8825 kcal/mol

Physical Properties
Molecular Weight: 295.153 g/mol	logS: -4.89022	SlogP: 3.192	Reactive groups: 0

Topological Properties
Globularity: 0.0495527	Sterimol/B1: 2.00943	Sterimol/B2: 3.81393	Sterimol/B3: 4.15922
Sterimol/B4: 7.17734	Sterimol/L: 14.0946

Surface and Volume Properties
Accessible surface: 480.183	Positive charged surface: 256.66	Negative charged surface: 223.523	Volume: 249.625
Hydrophobic surface: 341.752	Hydrophilic surface: 138.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01851131
IBS-ZINC02398835