MMsINC Database Search


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MMsINC code: MMs03071328

Type: Neutral
Formula: C₁₆H₈BrCl₂NO₂

SMILES:

Brc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(Cl)cc1Cl

InChI:

InChI=1/C16H8BrCl2NO2/c17-12-3-1-2-9-11(16(21)22)7-14(20-15(9)12)10-5-4-8(18)6-13(10)19/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5385 kcal/mol

Physical Properties
Molecular Weight: 397.055 g/mol	logS: -6.89697	SlogP: 5.6693	Reactive groups: 0

Topological Properties
Globularity: 0.0420891	Sterimol/B1: 2.76026	Sterimol/B2: 3.95359	Sterimol/B3: 5.05752
Sterimol/B4: 6.95821	Sterimol/L: 15.4062

Surface and Volume Properties
Accessible surface: 533.168	Positive charged surface: 187.82	Negative charged surface: 336.034	Volume: 294.875
Hydrophobic surface: 435.133	Hydrophilic surface: 98.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071329
PUBCHEM-ZINC03756671