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MMsINC code: MMs03537129

Type: Neutral
Formula: C₉H₁₁BrFN₃O₄

SMILES:

BrC1=CN(C2OC(CO)C(O)C2F)C(=O)N=C1N

InChI:

InChI=1/C9H11BrFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3213 kcal/mol

Physical Properties
Molecular Weight: 324.106 g/mol	logS: -1.75772	SlogP: -0.0395	Reactive groups: 0

Topological Properties
Globularity: 0.13277	Sterimol/B1: 2.77497	Sterimol/B2: 3.34124	Sterimol/B3: 4.21767
Sterimol/B4: 4.80957	Sterimol/L: 12.7564

Surface and Volume Properties
Accessible surface: 448.103	Positive charged surface: 246.506	Negative charged surface: 201.598	Volume: 227.875
Hydrophobic surface: 210.881	Hydrophilic surface: 237.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.