MMsINC Database Search


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MMsINC code: MMs03187663

Type: Neutral
Formula: C₁₃H₁₁BrN₂O₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ncccc1

InChI:

InChI=1/C13H11BrN2O2/c1-18-11-6-5-9(8-10(11)14)13(17)16-12-4-2-3-7-15-12/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)=65.1319 kcal/mol

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

Topological Properties
Globularity: 0.00386251	Sterimol/B1: 2.37072	Sterimol/B2: 2.37876	Sterimol/B3: 3.71202
Sterimol/B4: 5.75956	Sterimol/L: 16.3184

Surface and Volume Properties
Accessible surface: 491.926	Positive charged surface: 276.886	Negative charged surface: 215.04	Volume: 245
Hydrophobic surface: 434.451	Hydrophilic surface: 57.475

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.