MMsINC Database Search


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MMsINC code: MMs00636135

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C14H13BrN2O/c1-9-4-3-5-10(2)13(9)17-14(18)11-6-12(15)8-16-7-11/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1302 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -3.50806	SlogP: 3.71324	Reactive groups: 0

Topological Properties
Globularity: 0.0636137	Sterimol/B1: 2.17659	Sterimol/B2: 2.26172	Sterimol/B3: 4.3538
Sterimol/B4: 6.96939	Sterimol/L: 14.7938

Surface and Volume Properties
Accessible surface: 486.603	Positive charged surface: 249.491	Negative charged surface: 237.112	Volume: 256.5
Hydrophobic surface: 447.382	Hydrophilic surface: 39.221

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.