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MMsINC code: MMs02472855

Type: Neutral
Formula: C₁₇H₁₂BrNO

SMILES:

Brc1cc(\C=C/c2nc3c(cc2)cccc3)c(O)cc1

InChI:

InChI=1/C17H12BrNO/c18-14-7-10-17(20)13(11-14)6-9-15-8-5-12-3-1-2-4-16(12)19-15/h1-11,20H/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4941 kcal/mol

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

Topological Properties
Globularity: 0.167457	Sterimol/B1: 3.05514	Sterimol/B2: 3.33039	Sterimol/B3: 5.58411
Sterimol/B4: 6.2837	Sterimol/L: 12.5474

Surface and Volume Properties
Accessible surface: 483.77	Positive charged surface: 238.03	Negative charged surface: 243.145	Volume: 274.5
Hydrophobic surface: 426.194	Hydrophilic surface: 57.576

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.