MMsINC Database Search


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MMsINC code: MMs00179366

Type: Neutral
Formula: C₁₄H₁₂Br₂N₂O₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1ncc(Br)cc1

InChI:

InChI=1/C14H12Br2N2O2/c1-2-20-12-5-3-9(7-11(12)16)14(19)18-13-6-4-10(15)8-17-13/h3-8H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1042 kcal/mol

Physical Properties
Molecular Weight: 400.07 g/mol	logS: -4.96636	SlogP: 4.2576	Reactive groups: 0

Topological Properties
Globularity: 0.00540326	Sterimol/B1: 2.37816	Sterimol/B2: 2.41256	Sterimol/B3: 4.03591
Sterimol/B4: 5.28703	Sterimol/L: 18.9033

Surface and Volume Properties
Accessible surface: 562.993	Positive charged surface: 258.83	Negative charged surface: 304.163	Volume: 291
Hydrophobic surface: 483.991	Hydrophilic surface: 79.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.