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MMsINC code: MMs02403539

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O₂

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)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3509 kcal/mol

Physical Properties
Molecular Weight: 366.248 g/mol	logS: -4.70505	SlogP: 5.0842	Reactive groups: 1

Topological Properties
Globularity: 0.0267909	Sterimol/B1: 3.06777	Sterimol/B2: 3.41081	Sterimol/B3: 4.07242
Sterimol/B4: 6.83705	Sterimol/L: 17.4315

Surface and Volume Properties
Accessible surface: 616.263	Positive charged surface: 300.14	Negative charged surface: 316.123	Volume: 327
Hydrophobic surface: 378.015	Hydrophilic surface: 238.248

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

MMs02403540
NCID-ZINC04773890