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MMsINC code: MMs03264185

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O₂

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)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9298 kcal/mol

Physical Properties
Molecular Weight: 394.302 g/mol	logS: -5.10859	SlogP: 5.8644	Reactive groups: 1

Topological Properties
Globularity: 0.0323312	Sterimol/B1: 3.70233	Sterimol/B2: 4.26296	Sterimol/B3: 4.89877
Sterimol/B4: 7.71662	Sterimol/L: 17.6805

Surface and Volume Properties
Accessible surface: 676.653	Positive charged surface: 353.168	Negative charged surface: 323.485	Volume: 363.125
Hydrophobic surface: 438.112	Hydrophilic surface: 238.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03264186
PUBCHEM-ZINC05421163