MMsINC Database Search


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MMsINC code: MMs03092893

Type: Neutral
Formula: C₁₇H₁₂BrNO

SMILES:

Brc1c2c(nc(cc2)\C=C\c2ccccc2)c(O)cc1

InChI:

InChI=1/C17H12BrNO/c18-15-10-11-16(20)17-14(15)9-8-13(19-17)7-6-12-4-2-1-3-5-12/h1-11,20H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7629 kcal/mol

Physical Properties
Molecular Weight: 326.193 g/mol	logS: -5.10206	SlogP: 4.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0013406	Sterimol/B1: 2.18547	Sterimol/B2: 2.18847	Sterimol/B3: 4.39942
Sterimol/B4: 4.65843	Sterimol/L: 16.3247

Surface and Volume Properties
Accessible surface: 531.563	Positive charged surface: 232.818	Negative charged surface: 293.209	Volume: 276.625
Hydrophobic surface: 465.019	Hydrophilic surface: 66.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.