MMsINC Database Search


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MMsINC code: MMs02192553

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8163 kcal/mol

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

Topological Properties
Globularity: 0.00403765	Sterimol/B1: 2.35491	Sterimol/B2: 2.5211	Sterimol/B3: 4.03351
Sterimol/B4: 8.293	Sterimol/L: 15.1784

Surface and Volume Properties
Accessible surface: 537.688	Positive charged surface: 232.351	Negative charged surface: 305.337	Volume: 286.125
Hydrophobic surface: 458.281	Hydrophilic surface: 79.407

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.