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MMsINC code: MMs02403540

Type: Ionized
Formula: C₁₇H₁₆Cl₂N₃O₂-

SMILES:

ClCCN(CCCl)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C17H17Cl2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8H,9-12H2,(H,23,24)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.844 kcal/mol

Physical Properties
Molecular Weight: 365.24 g/mol	logS: -4.9655	SlogP: 3.7495	Reactive groups: 1

Topological Properties
Globularity: 0.0567918	Sterimol/B1: 3.39297	Sterimol/B2: 3.82329	Sterimol/B3: 4.53529
Sterimol/B4: 5.95347	Sterimol/L: 17.1896

Surface and Volume Properties
Accessible surface: 617.695	Positive charged surface: 280.235	Negative charged surface: 337.46	Volume: 330.125
Hydrophobic surface: 393.835	Hydrophilic surface: 223.86

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

search links for this molecule:

Parent related molecule:

MMs02403539
NCID-ZINC04773890