MMsINC Database Search


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MMsINC code: MMs00454772

Type: Neutral
Formula: C₁₀H₈BrNO₂

SMILES:

BrC=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)9(13)8(11)10(12)14/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4588 kcal/mol

Physical Properties
Molecular Weight: 254.083 g/mol	logS: -2.94236	SlogP: 2.3934	Reactive groups: 0

Topological Properties
Globularity: 0.0167342	Sterimol/B1: 1.969	Sterimol/B2: 2.16496	Sterimol/B3: 2.51309
Sterimol/B4: 7.38943	Sterimol/L: 11.0493

Surface and Volume Properties
Accessible surface: 377.037	Positive charged surface: 189.408	Negative charged surface: 187.629	Volume: 189.375
Hydrophobic surface: 312.416	Hydrophilic surface: 64.621

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.