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MMsINC code: MMs02384381

Type: Ionized
Formula: C₁₈H₁₈Cl₂N₃O₂-

SMILES:

ClCCN(CCCl)c1cc(C)c(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0432 kcal/mol

Physical Properties
Molecular Weight: 379.267 g/mol	logS: -5.12597	SlogP: 4.05792	Reactive groups: 1

Topological Properties
Globularity: 0.0542245	Sterimol/B1: 2.52463	Sterimol/B2: 2.8082	Sterimol/B3: 4.57071
Sterimol/B4: 7.84874	Sterimol/L: 17.1773

Surface and Volume Properties
Accessible surface: 629.019	Positive charged surface: 291.031	Negative charged surface: 337.989	Volume: 347.125
Hydrophobic surface: 404.53	Hydrophilic surface: 224.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs02384380
NCID-ZINC04366953