MMsINC Database Search


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MMsINC code: MMs03263221

Type: Neutral
Formula: C₁₀H₈BrNO

SMILES:

Brc1c2c(nc(C)c1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6935 kcal/mol

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

Topological Properties
Globularity: 0.0165972	Sterimol/B1: 2.21726	Sterimol/B2: 2.51275	Sterimol/B3: 3.00604
Sterimol/B4: 6.67406	Sterimol/L: 10.8991

Surface and Volume Properties
Accessible surface: 379.104	Positive charged surface: 178.754	Negative charged surface: 194.758	Volume: 184.375
Hydrophobic surface: 325.999	Hydrophilic surface: 53.105

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.