MMsINC Database Search


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MMsINC code: MMs00524988

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccc(O)cc2)ccc1

InChI:

InChI=1/C13H10BrNO2/c14-10-2-1-3-11(8-10)15-13(17)9-4-6-12(16)7-5-9/h1-8,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4675 kcal/mol

Physical Properties
Molecular Weight: 292.132 g/mol	logS: -4.08331	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.0155903	Sterimol/B1: 2.13846	Sterimol/B2: 2.63745	Sterimol/B3: 3.32022
Sterimol/B4: 6.11544	Sterimol/L: 14.825

Surface and Volume Properties
Accessible surface: 463.519	Positive charged surface: 208.56	Negative charged surface: 254.959	Volume: 235.875
Hydrophobic surface: 375.954	Hydrophilic surface: 87.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.