MMsINC Database Search


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MMsINC code: MMs03281191

Type: Neutral
Formula: C₁₃H₈BrNO

SMILES:

Brc1cc2c(nc3c(cccc3)c2O)cc1

InChI:

InChI=1/C13H8BrNO/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4714 kcal/mol

Physical Properties
Molecular Weight: 274.117 g/mol	logS: -4.54854	SlogP: 3.8561	Reactive groups: 0

Topological Properties
Globularity: 0.00333998	Sterimol/B1: 2.18562	Sterimol/B2: 2.19815	Sterimol/B3: 3.87252
Sterimol/B4: 4.76391	Sterimol/L: 13.4674

Surface and Volume Properties
Accessible surface: 426.431	Positive charged surface: 176.928	Negative charged surface: 238.432	Volume: 216.25
Hydrophobic surface: 361.432	Hydrophilic surface: 64.999

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.