MMsINC Database Search


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MMsINC code: MMs01118429

Type: Neutral
Formula: C₁₅H₉Br₂NO₂

SMILES:

Brc1ccc(cc1)CN1c2c(cc(Br)cc2)C(=O)C1=O

InChI:

InChI=1/C15H9Br2NO2/c16-10-3-1-9(2-4-10)8-18-13-6-5-11(17)7-12(13)14(19)15(18)20/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.989 kcal/mol

Physical Properties
Molecular Weight: 395.05 g/mol	logS: -5.88341	SlogP: 4.2075	Reactive groups: 0

Topological Properties
Globularity: 0.132191	Sterimol/B1: 3.63675	Sterimol/B2: 4.00998	Sterimol/B3: 4.29854
Sterimol/B4: 5.26651	Sterimol/L: 14.85

Surface and Volume Properties
Accessible surface: 514.297	Positive charged surface: 172.827	Negative charged surface: 341.471	Volume: 282.75
Hydrophobic surface: 416.883	Hydrophilic surface: 97.414

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.