MMsINC Database Search


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MMsINC code: MMs00853967

Type: Neutral
Formula: C₁₁H₉BrN₂O

SMILES:

Brc1cc2c3c([nH]c2cc1)C(=O)NCC3

InChI:

InChI=1/C11H9BrN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5043 kcal/mol

Physical Properties
Molecular Weight: 265.11 g/mol	logS: -3.24809	SlogP: 2.21627	Reactive groups: 0

Topological Properties
Globularity: 0.0275596	Sterimol/B1: 2.88208	Sterimol/B2: 2.88713	Sterimol/B3: 4.00219
Sterimol/B4: 4.8831	Sterimol/L: 12.0815

Surface and Volume Properties
Accessible surface: 413.597	Positive charged surface: 207.695	Negative charged surface: 200.091	Volume: 203.125
Hydrophobic surface: 305.462	Hydrophilic surface: 108.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.