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MMsINC code: MMs03264186

Type: Ionized
Formula: C₁₉H₂₀Cl₂N₃O₂-

SMILES:

ClCCCN(CCCCl)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C19H21Cl2N3O2/c20-11-3-13-24(14-4-12-21)16-9-7-15(8-10-16)22-23-18-6-2-1-5-17(18)19(25)26/h1-2,5-10H,3-4,11-14H2,(H,25,26)/p-1/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8058 kcal/mol

Physical Properties
Molecular Weight: 393.294 g/mol	logS: -5.36904	SlogP: 4.5297	Reactive groups: 1

Topological Properties
Globularity: 0.0313736	Sterimol/B1: 3.70688	Sterimol/B2: 3.80764	Sterimol/B3: 5.56966
Sterimol/B4: 7.25999	Sterimol/L: 17.6263

Surface and Volume Properties
Accessible surface: 665.69	Positive charged surface: 325.778	Negative charged surface: 339.912	Volume: 361.5
Hydrophobic surface: 439.448	Hydrophilic surface: 226.242

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:

MMs03264185
PUBCHEM-ZINC05421163