MMsINC Database Search


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MMsINC code: MMs01524236

Type: Neutral
Formula: C₁₆H₁₀BrFN₂O₃

SMILES:

Brc1cc(F)c(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H10BrFN2O3/c17-9-5-6-13(12(18)7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-7H,8H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4634 kcal/mol

Physical Properties
Molecular Weight: 377.169 g/mol	logS: -5.31653	SlogP: 2.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0783919	Sterimol/B1: 3.00992	Sterimol/B2: 3.96392	Sterimol/B3: 4.90806
Sterimol/B4: 5.26581	Sterimol/L: 16.7477

Surface and Volume Properties
Accessible surface: 555.538	Positive charged surface: 240.702	Negative charged surface: 314.835	Volume: 287.625
Hydrophobic surface: 437.14	Hydrophilic surface: 118.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.