MMsINC Database Search


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MMsINC code: MMs02330384

Type: Neutral
Formula: C₉H₆BrNO

SMILES:

BrC1=Cc2c(NC1=O)cccc2

InChI:

InChI=1/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5392 kcal/mol

Physical Properties
Molecular Weight: 224.057 g/mol	logS: -3.37427	SlogP: 2.4834	Reactive groups: 0

Topological Properties
Globularity: 1.63335e-07	Sterimol/B1: 2.16401	Sterimol/B2: 2.16799	Sterimol/B3: 3.19843
Sterimol/B4: 4.71211	Sterimol/L: 11.2108

Surface and Volume Properties
Accessible surface: 354.35	Positive charged surface: 143.635	Negative charged surface: 210.715	Volume: 167.875
Hydrophobic surface: 291.241	Hydrophilic surface: 63.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.