MMsINC Database Search


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MMsINC code: MMs02195199

Type: Neutral
Formula: C₁₈H₁₅Br₂NO₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CCOC(=O)C(C)=C

InChI:

InChI=1/C18H15Br2NO2/c1-11(2)18(22)23-8-7-21-16-5-3-12(19)9-14(16)15-10-13(20)4-6-17(15)21/h3-6,9-10H,1,7-8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7082 kcal/mol

Physical Properties
Molecular Weight: 437.131 g/mol	logS: -6.5176	SlogP: 5.7052	Reactive groups: 0

Topological Properties
Globularity: 0.0623854	Sterimol/B1: 2.05865	Sterimol/B2: 4.92964	Sterimol/B3: 6.49495
Sterimol/B4: 6.51285	Sterimol/L: 15.7023

Surface and Volume Properties
Accessible surface: 628.086	Positive charged surface: 246.866	Negative charged surface: 370.132	Volume: 337.625
Hydrophobic surface: 553.084	Hydrophilic surface: 75.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.