MMsINC Database Search


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MMsINC code: MMs03314949

Type: Neutral
Formula: C₁₇H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H13BrN2O/c1-11-10-16(14-4-2-3-5-15(14)19-11)20-17(21)12-6-8-13(18)9-7-12/h2-10H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5487 kcal/mol

Physical Properties
Molecular Weight: 341.208 g/mol	logS: -5.34719	SlogP: 4.55802	Reactive groups: 0

Topological Properties
Globularity: 0.0164301	Sterimol/B1: 2.08386	Sterimol/B2: 2.53518	Sterimol/B3: 2.92262
Sterimol/B4: 8.9086	Sterimol/L: 16.307

Surface and Volume Properties
Accessible surface: 537.694	Positive charged surface: 245.018	Negative charged surface: 287.365	Volume: 287.5
Hydrophobic surface: 490.435	Hydrophilic surface: 47.259

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.