MMsINC Database Search


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MMsINC code: MMs03077545

Type: Neutral
Formula: C₉H₁₀BrFN₂O₄

SMILES:

BrC1=CN(C2OC(CO)C(F)C2)C(=O)NC1=O

InChI:

InChI=1/C9H10BrFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1329 kcal/mol

Physical Properties
Molecular Weight: 309.091 g/mol	logS: -1.96127	SlogP: 0.7487	Reactive groups: 0

Topological Properties
Globularity: 0.122386	Sterimol/B1: 2.74188	Sterimol/B2: 3.06937	Sterimol/B3: 3.98334
Sterimol/B4: 4.55935	Sterimol/L: 12.9384

Surface and Volume Properties
Accessible surface: 436.341	Positive charged surface: 218.142	Negative charged surface: 218.199	Volume: 214.25
Hydrophobic surface: 236.543	Hydrophilic surface: 199.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.