MMsINC Database Search


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MMsINC code: MMs00059874

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1cc(C)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C13H11BrN2O/c1-9-7-11(14)4-5-12(9)16-13(17)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4431 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.34759	SlogP: 3.40482	Reactive groups: 0

Topological Properties
Globularity: 0.0165898	Sterimol/B1: 1.99004	Sterimol/B2: 2.17318	Sterimol/B3: 2.76575
Sterimol/B4: 6.64528	Sterimol/L: 15.4604

Surface and Volume Properties
Accessible surface: 466.059	Positive charged surface: 242.059	Negative charged surface: 224	Volume: 238.5
Hydrophobic surface: 420.461	Hydrophilic surface: 45.598

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.