MMsINC Database Search


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MMsINC code: MMs01279691

Type: Neutral
Formula: C₁₈H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C18H13BrN2O/c19-15-10-14(11-20-12-15)18(22)21-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5743 kcal/mol

Physical Properties
Molecular Weight: 353.219 g/mol	logS: -5.6135	SlogP: 4.7634	Reactive groups: 0

Topological Properties
Globularity: 0.0476406	Sterimol/B1: 2.56293	Sterimol/B2: 2.80829	Sterimol/B3: 3.08239
Sterimol/B4: 9.57884	Sterimol/L: 14.5835

Surface and Volume Properties
Accessible surface: 541.765	Positive charged surface: 259.772	Negative charged surface: 278.029	Volume: 300
Hydrophobic surface: 495.788	Hydrophilic surface: 45.977

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.