MMsINC Database Search


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MMsINC code: MMs03229001

Type: Neutral
Formula: C₁₂H₈BrNO₂

SMILES:

Brc1oc(cc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C12H8BrNO2/c13-12-6-4-10(16-12)3-5-11(15)9-2-1-7-14-8-9/h1-8H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1962 kcal/mol

Physical Properties
Molecular Weight: 278.105 g/mol	logS: -3.85859	SlogP: 3.3332	Reactive groups: 1

Topological Properties
Globularity: 1.71847e-07	Sterimol/B1: 2.1645	Sterimol/B2: 2.1675	Sterimol/B3: 3.79903
Sterimol/B4: 5.39565	Sterimol/L: 14.4831

Surface and Volume Properties
Accessible surface: 459.289	Positive charged surface: 209.169	Negative charged surface: 250.119	Volume: 219.375
Hydrophobic surface: 404.391	Hydrophilic surface: 54.898

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.