MMsINC Database Search


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MMsINC code: MMs01724959

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₃+

SMILES:

Clc1cccc(Cl)c1N(CC=C)C1=[NH+]CCN1

InChI:

InChI=1/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9784 kcal/mol

Physical Properties
Molecular Weight: 271.171 g/mol	logS: -3.50623	SlogP: 1.0256	Reactive groups: 0

Topological Properties
Globularity: 0.233049	Sterimol/B1: 2.1876	Sterimol/B2: 4.01328	Sterimol/B3: 5.44925
Sterimol/B4: 7.89145	Sterimol/L: 11.738

Surface and Volume Properties
Accessible surface: 469.482	Positive charged surface: 278.422	Negative charged surface: 191.06	Volume: 250.375
Hydrophobic surface: 397.161	Hydrophilic surface: 72.321

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

MMs01724960
FDA-ZINC00003723