MMsINC Database Search


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MMsINC code: MMs02159784

Type: Neutral
Formula: C₉H₆BrNO

SMILES:

Brc1cc2[nH]cc(c2cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3567 kcal/mol

Physical Properties
Molecular Weight: 224.057 g/mol	logS: -2.77128	SlogP: 2.7429	Reactive groups: 1

Topological Properties
Globularity: 2.34119e-07	Sterimol/B1: 2.16592	Sterimol/B2: 2.16608	Sterimol/B3: 2.65065
Sterimol/B4: 5.40474	Sterimol/L: 12.1642

Surface and Volume Properties
Accessible surface: 362.218	Positive charged surface: 142.145	Negative charged surface: 213.414	Volume: 169.25
Hydrophobic surface: 249.6	Hydrophilic surface: 112.618

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.