MMsINC Database Search


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MMsINC code: MMs00480775

Type: Neutral
Formula: C₁₀H₁₀BrNO

SMILES:

Brc1cc2c(NC(=O)C2CC)cc1

InChI:

InChI=1/C10H10BrNO/c1-2-7-8-5-6(11)3-4-9(8)12-10(7)13/h3-5,7H,2H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6604 kcal/mol

Physical Properties
Molecular Weight: 240.1 g/mol	logS: -3.57822	SlogP: 2.8948	Reactive groups: 0

Topological Properties
Globularity: 0.0614468	Sterimol/B1: 2.77936	Sterimol/B2: 3.23212	Sterimol/B3: 4.37516
Sterimol/B4: 4.83765	Sterimol/L: 11.2667

Surface and Volume Properties
Accessible surface: 389.059	Positive charged surface: 190.755	Negative charged surface: 198.304	Volume: 190.125
Hydrophobic surface: 298.834	Hydrophilic surface: 90.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.