MMsINC Database Search


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MMsINC code: MMs01475909

Type: Neutral
Formula: C₁₆H₁₃BrFN₃O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)NCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C16H13BrFN3O4/c17-11-5-10(6-19-7-11)16(24)25-9-15(23)20-8-14(22)21-13-3-1-12(18)2-4-13/h1-7H,8-9H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6125 kcal/mol

Physical Properties
Molecular Weight: 410.199 g/mol	logS: -4.06284	SlogP: 1.8949	Reactive groups: 0

Topological Properties
Globularity: 0.00790296	Sterimol/B1: 2.097	Sterimol/B2: 3.11685	Sterimol/B3: 3.24738
Sterimol/B4: 4.45503	Sterimol/L: 22.1873

Surface and Volume Properties
Accessible surface: 629.161	Positive charged surface: 335.754	Negative charged surface: 293.407	Volume: 316.75
Hydrophobic surface: 474.593	Hydrophilic surface: 154.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.