MMsINC Database Search


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MMsINC code: MMs03283299

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O₅

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N=NC(=O)c1ccccc1N(O)O)C

InChI:

InChI=1/C16H13Cl2N3O5/c1-9(26-14-7-6-10(17)8-12(14)18)15(22)19-20-16(23)11-4-2-3-5-13(11)21(24)25/h2-9,24-25H,1H3/b20-19+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.065 kcal/mol

Physical Properties
Molecular Weight: 398.202 g/mol	logS: -5.14065	SlogP: 4.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0304343	Sterimol/B1: 2.35963	Sterimol/B2: 3.64974	Sterimol/B3: 5.1738
Sterimol/B4: 6.06812	Sterimol/L: 19.258

Surface and Volume Properties
Accessible surface: 639.316	Positive charged surface: 286.171	Negative charged surface: 353.145	Volume: 325.75
Hydrophobic surface: 441.619	Hydrophilic surface: 197.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.