MMsINC Database Search


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MMsINC code: MMs02228227

Type: Neutral
Formula: C₇H₉FN₂O₃

SMILES:

FC1=CN(CCCO)C(=O)NC1=O

InChI:

InChI=1/C7H9FN2O3/c8-5-4-10(2-1-3-11)7(13)9-6(5)12/h4,11H,1-3H2,(H,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.05992 kcal/mol

Physical Properties
Molecular Weight: 188.158 g/mol	logS: -0.69553	SlogP: -0.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0759172	Sterimol/B1: 2.64844	Sterimol/B2: 2.67397	Sterimol/B3: 3.17179
Sterimol/B4: 5.14575	Sterimol/L: 12.3794

Surface and Volume Properties
Accessible surface: 358.282	Positive charged surface: 221.621	Negative charged surface: 136.66	Volume: 155.875
Hydrophobic surface: 187.814	Hydrophilic surface: 170.468

Pharmacophoric Properties
Hydrogen bond donors: 2	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.