MMsINC Database Search


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MMsINC code: MMs02618288

Type: Neutral
Formula: C₁₄H₁₂Br₂N₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(Br)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6106 kcal/mol

Physical Properties
Molecular Weight: 400.07 g/mol	logS: -4.95254	SlogP: 4.17592	Reactive groups: 0

Topological Properties
Globularity: 0.0082355	Sterimol/B1: 2.45117	Sterimol/B2: 2.51518	Sterimol/B3: 3.13273
Sterimol/B4: 8.25411	Sterimol/L: 15.5966

Surface and Volume Properties
Accessible surface: 548.857	Positive charged surface: 261.103	Negative charged surface: 287.754	Volume: 290
Hydrophobic surface: 498.574	Hydrophilic surface: 50.283

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.