MMsINC Database Search


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MMsINC code: MMs03204591

Type: Neutral
Formula: C₈H₉FN₂O₃

SMILES:

FC1=CNC(=O)N(C1=O)C1OCCC1

InChI:

InChI=1/C8H9FN2O3/c9-5-4-10-8(13)11(7(5)12)6-2-1-3-14-6/h4,6H,1-3H2,(H,10,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.99846 kcal/mol

Physical Properties
Molecular Weight: 200.169 g/mol	logS: -1.27205	SlogP: 0.5945	Reactive groups: 0

Topological Properties
Globularity: 0.109177	Sterimol/B1: 3.10538	Sterimol/B2: 3.14203	Sterimol/B3: 3.20294
Sterimol/B4: 4.72476	Sterimol/L: 10.8073

Surface and Volume Properties
Accessible surface: 350.223	Positive charged surface: 216.985	Negative charged surface: 133.239	Volume: 162.375
Hydrophobic surface: 244.191	Hydrophilic surface: 106.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.