MMsINC Database Search


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MMsINC code: MMs03536889

Type: Neutral
Formula: C₉H₈FN₃O₄

SMILES:

FC1=CN(C2OC(C#N)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H8FN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1H2,(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)=22.6729 kcal/mol

Physical Properties
Molecular Weight: 241.178 g/mol	logS: -1.24511	SlogP: -0.542516	Reactive groups: 0

Topological Properties
Globularity: 0.123974	Sterimol/B1: 2.5192	Sterimol/B2: 3.32975	Sterimol/B3: 3.62771
Sterimol/B4: 5.08102	Sterimol/L: 12.0488

Surface and Volume Properties
Accessible surface: 396.202	Positive charged surface: 209.302	Negative charged surface: 186.9	Volume: 189.125
Hydrophobic surface: 159.872	Hydrophilic surface: 236.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.