MMsINC Database Search


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MMsINC code: MMs00094212

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C13H11BrN2O/c14-12-5-3-11(4-6-12)13(17)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6877 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.13116	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0602138	Sterimol/B1: 2.59112	Sterimol/B2: 3.47743	Sterimol/B3: 4.63674
Sterimol/B4: 5.00515	Sterimol/L: 15.4269

Surface and Volume Properties
Accessible surface: 480.908	Positive charged surface: 247.449	Negative charged surface: 233.459	Volume: 239.125
Hydrophobic surface: 418.697	Hydrophilic surface: 62.211

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.