MMsINC Database Search


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MMsINC code: MMs00097719

Type: Neutral
Formula: C₁₂H₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C12H8BrNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6755 kcal/mol

Physical Properties
Molecular Weight: 262.106 g/mol	logS: -3.28994	SlogP: 3.0751	Reactive groups: 0

Topological Properties
Globularity: 0.035334	Sterimol/B1: 2.35822	Sterimol/B2: 2.91219	Sterimol/B3: 2.97085
Sterimol/B4: 5.415	Sterimol/L: 13.6965

Surface and Volume Properties
Accessible surface: 417.142	Positive charged surface: 202.466	Negative charged surface: 214.675	Volume: 209.5
Hydrophobic surface: 365.742	Hydrophilic surface: 51.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.