MMsINC Database Search


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MMsINC code: MMs02165730

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O₅

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(O\N=C(\C#N)/C(OCC)=O)=O

InChI:

InChI=1/C16H11Cl2N3O5/c1-3-24-15(22)11(7-19)20-26-16(23)12-8(2)25-21-14(12)13-9(17)5-4-6-10(13)18/h4-6H,3H2,1-2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.368 kcal/mol

Physical Properties
Molecular Weight: 396.186 g/mol	logS: -6.14937	SlogP: 3.5563	Reactive groups: 0

Topological Properties
Globularity: 0.157554	Sterimol/B1: 3.32734	Sterimol/B2: 5.54075	Sterimol/B3: 6.94988
Sterimol/B4: 7.23866	Sterimol/L: 14.89

Surface and Volume Properties
Accessible surface: 635.22	Positive charged surface: 288.104	Negative charged surface: 347.116	Volume: 325.625
Hydrophobic surface: 439.396	Hydrophilic surface: 195.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.