MMsINC Database Search


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MMsINC code: MMs03280993

Type: Neutral
Formula: C₁₀H₈BrNO

SMILES:

Brc1cc2nc(cc(O)c2cc1)C

InChI:

InChI=1/C10H8BrNO/c1-6-4-10(13)8-3-2-7(11)5-9(8)12-6/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7355 kcal/mol

Physical Properties
Molecular Weight: 238.084 g/mol	logS: -3.01525	SlogP: 3.01132	Reactive groups: 0

Topological Properties
Globularity: 0.0169923	Sterimol/B1: 2.24675	Sterimol/B2: 2.50381	Sterimol/B3: 3.46547
Sterimol/B4: 5.64595	Sterimol/L: 11.8489

Surface and Volume Properties
Accessible surface: 390.437	Positive charged surface: 178.632	Negative charged surface: 206.213	Volume: 184.5
Hydrophobic surface: 327.356	Hydrophilic surface: 63.081

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.