MMsINC Database Search


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MMsINC code: MMs02344719

Type: Neutral
Formula: C₁₃H₉Cl₂N₄+

SMILES:

Clc1cc([nH+]c2nc(cnc12)-c1ccc(Cl)cc1)N

InChI:

InChI=1/C13H8Cl2N4/c14-8-3-1-7(2-4-8)10-6-17-12-9(15)5-11(16)19-13(12)18-10/h1-6H,(H2,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5917 kcal/mol

Physical Properties
Molecular Weight: 292.149 g/mol	logS: -5.00707	SlogP: 2.9999	Reactive groups: 0

Topological Properties
Globularity: 0.012863	Sterimol/B1: 2.1414	Sterimol/B2: 2.97965	Sterimol/B3: 4.1886
Sterimol/B4: 5.10536	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 494.287	Positive charged surface: 244.248	Negative charged surface: 244.636	Volume: 247.625
Hydrophobic surface: 358.446	Hydrophilic surface: 135.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02344720
NCID-ZINC01719590