MMsINC Database Search


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MMsINC code: MMs02718913

Type: Neutral
Formula: C₁₃H₁₀Br₂N₂O

SMILES:

Brc1ccc(Br)cc1C(=O)NCc1ccncc1

InChI:

InChI=1/C13H10Br2N2O/c14-10-1-2-12(15)11(7-10)13(18)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3722 kcal/mol

Physical Properties
Molecular Weight: 370.044 g/mol	logS: -4.22155	SlogP: 3.803	Reactive groups: 0

Topological Properties
Globularity: 0.0783075	Sterimol/B1: 3.62174	Sterimol/B2: 3.62338	Sterimol/B3: 4.6841
Sterimol/B4: 6.19474	Sterimol/L: 13.7518

Surface and Volume Properties
Accessible surface: 512.39	Positive charged surface: 237.647	Negative charged surface: 274.743	Volume: 266.625
Hydrophobic surface: 462.31	Hydrophilic surface: 50.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.