MMsINC Database Search


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MMsINC code: MMs01804629

Type: Neutral
Formula: C₁₃H₁₂Br₂N₂O

SMILES:

Brc1cc(Br)cc(CNc2nccc(c2)C)c1O

InChI:

InChI=1/C13H12Br2N2O/c1-8-2-3-16-12(4-8)17-7-9-5-10(14)6-11(15)13(9)18/h2-6,18H,7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8007 kcal/mol

Physical Properties
Molecular Weight: 372.06 g/mol	logS: -4.29511	SlogP: 4.49912	Reactive groups: 0

Topological Properties
Globularity: 0.107741	Sterimol/B1: 2.88768	Sterimol/B2: 3.12961	Sterimol/B3: 5.18723
Sterimol/B4: 5.51146	Sterimol/L: 14.2241

Surface and Volume Properties
Accessible surface: 528.045	Positive charged surface: 239.263	Negative charged surface: 288.782	Volume: 273.75
Hydrophobic surface: 448.803	Hydrophilic surface: 79.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.