MMsINC Database Search


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MMsINC code: MMs00110371

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C14H12BrNO2/c1-18-13-7-2-4-10(8-13)14(17)16-12-6-3-5-11(15)9-12/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6225 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.49564	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.0164235	Sterimol/B1: 2.3181	Sterimol/B2: 3.35189	Sterimol/B3: 4.31053
Sterimol/B4: 5.19647	Sterimol/L: 15.7382

Surface and Volume Properties
Accessible surface: 489.538	Positive charged surface: 250.636	Negative charged surface: 238.902	Volume: 250.625
Hydrophobic surface: 441.958	Hydrophilic surface: 47.58

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.