MMsINC Database Search


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MMsINC code: MMs02173189

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃

SMILES:

ClC(Cl)C(O\N=C(\N)/c1ccc(OCc2ccccc2)cc1)=O

InChI:

InChI=1/C16H14Cl2N2O3/c17-14(18)16(21)23-20-15(19)12-6-8-13(9-7-12)22-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.453 kcal/mol

Physical Properties
Molecular Weight: 353.205 g/mol	logS: -5.3899	SlogP: 3.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0328145	Sterimol/B1: 3.61652	Sterimol/B2: 3.63368	Sterimol/B3: 4.73867
Sterimol/B4: 4.77795	Sterimol/L: 19.7556

Surface and Volume Properties
Accessible surface: 610.073	Positive charged surface: 276.291	Negative charged surface: 333.783	Volume: 305.75
Hydrophobic surface: 368.068	Hydrophilic surface: 242.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.