MMsINC Database Search


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MMsINC code: MMs00085409

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)\C=C\1/N=C(OC/1=O)c1ccccc1C

InChI:

InChI=1/C17H12BrNO2/c1-11-5-2-3-8-14(11)16-19-15(17(20)21-16)10-12-6-4-7-13(18)9-12/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5536 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -6.62132	SlogP: 4.10202	Reactive groups: 0

Topological Properties
Globularity: 0.0215063	Sterimol/B1: 2.32275	Sterimol/B2: 3.00224	Sterimol/B3: 3.25271
Sterimol/B4: 7.06122	Sterimol/L: 16.345

Surface and Volume Properties
Accessible surface: 530.696	Positive charged surface: 249.801	Negative charged surface: 280.895	Volume: 284.625
Hydrophobic surface: 477.669	Hydrophilic surface: 53.027

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.