MMsINC Database Search


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MMsINC code: MMs02990220

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2)ccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5462 kcal/mol

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

Topological Properties
Globularity: 0.0181669	Sterimol/B1: 2.70468	Sterimol/B2: 2.83206	Sterimol/B3: 3.62738
Sterimol/B4: 5.1505	Sterimol/L: 14.821

Surface and Volume Properties
Accessible surface: 465.674	Positive charged surface: 209.535	Negative charged surface: 256.139	Volume: 233.75
Hydrophobic surface: 384.863	Hydrophilic surface: 80.811

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.