MMsINC Database Search


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MMsINC code: MMs02652754

Type: Neutral
Formula: C₁₃H₁₁BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccccc1OC

InChI:

InChI=1/C13H11BrN2O2/c1-18-11-5-3-2-4-10(11)13(17)16-12-7-6-9(14)8-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3756 kcal/mol

Physical Properties
Molecular Weight: 307.147 g/mol	logS: -3.54876	SlogP: 3.105	Reactive groups: 0

Topological Properties
Globularity: 0.00497499	Sterimol/B1: 2.34984	Sterimol/B2: 2.39885	Sterimol/B3: 2.53421
Sterimol/B4: 7.46718	Sterimol/L: 15.2064

Surface and Volume Properties
Accessible surface: 488.022	Positive charged surface: 271.42	Negative charged surface: 216.602	Volume: 247.125
Hydrophobic surface: 437.395	Hydrophilic surface: 50.627

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.