MMsINC Database Search


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MMsINC code: MMs03175551

Type: Neutral
Formula: C₁₅H₁₀BrNO

SMILES:

Brc1ccccc1-c1nc2c(cccc2)c(O)c1

InChI:

InChI=1/C15H10BrNO/c16-12-7-3-1-5-10(12)14-9-15(18)11-6-2-4-8-13(11)17-14/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5764 kcal/mol

Physical Properties
Molecular Weight: 300.155 g/mol	logS: -5.09704	SlogP: 4.3699	Reactive groups: 0

Topological Properties
Globularity: 0.0472927	Sterimol/B1: 2.70285	Sterimol/B2: 3.98113	Sterimol/B3: 4.06045
Sterimol/B4: 5.08572	Sterimol/L: 14.2133

Surface and Volume Properties
Accessible surface: 460.462	Positive charged surface: 212.657	Negative charged surface: 239.151	Volume: 245.5
Hydrophobic surface: 402.954	Hydrophilic surface: 57.508

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.