MMsINC Database Search


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MMsINC code: MMs00184874

Type: Neutral
Formula: C₁₆H₉Br₂NO₂

SMILES:

Brc1ccccc1\C=C/1\N=C(OC\1=O)c1ccc(Br)cc1

InChI:

InChI=1/C16H9Br2NO2/c17-12-7-5-10(6-8-12)15-19-14(16(20)21-15)9-11-3-1-2-4-13(11)18/h1-9H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8907 kcal/mol

Physical Properties
Molecular Weight: 407.061 g/mol	logS: -7.23779	SlogP: 4.5561	Reactive groups: 0

Topological Properties
Globularity: 0.0197047	Sterimol/B1: 2.16069	Sterimol/B2: 2.46247	Sterimol/B3: 4.03394
Sterimol/B4: 6.39962	Sterimol/L: 17.7881

Surface and Volume Properties
Accessible surface: 542.242	Positive charged surface: 199.553	Negative charged surface: 342.689	Volume: 294
Hydrophobic surface: 477.753	Hydrophilic surface: 64.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.