MMsINC Database Search


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MMsINC code: MMs01118426

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1cc2c(N(Cc3cc(ccc3)C)C(=O)C2=O)cc1

InChI:

InChI=1/C16H12BrNO2/c1-10-3-2-4-11(7-10)9-18-14-6-5-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2627 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -5.26694	SlogP: 3.75342	Reactive groups: 0

Topological Properties
Globularity: 0.123418	Sterimol/B1: 2.59498	Sterimol/B2: 2.85862	Sterimol/B3: 4.15465
Sterimol/B4: 7.58669	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 504.91	Positive charged surface: 223.605	Negative charged surface: 281.305	Volume: 272.25
Hydrophobic surface: 408.111	Hydrophilic surface: 96.799

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.