MMsINC Database Search


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MMsINC code: MMs02500786

Type: Neutral
Formula: C₉H₁₁FN₂O₃

SMILES:

FC1CC(OC1N1C=CC=NC1=O)CO

InChI:

InChI=1/C9H11FN2O3/c10-7-4-6(5-13)15-8(7)12-3-1-2-11-9(12)14/h1-3,6-8,13H,4-5H2/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6983 kcal/mol

Physical Properties
Molecular Weight: 214.196 g/mol	logS: -0.75694	SlogP: 0.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0770396	Sterimol/B1: 2.52222	Sterimol/B2: 2.8755	Sterimol/B3: 3.35438
Sterimol/B4: 5.97489	Sterimol/L: 11.9995

Surface and Volume Properties
Accessible surface: 390.61	Positive charged surface: 257.429	Negative charged surface: 133.181	Volume: 184.875
Hydrophobic surface: 222.005	Hydrophilic surface: 168.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.