MMsINC Database Search


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MMsINC code: MMs02191902

Type: Neutral
Formula: C₁₆H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)CC(=O)N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C16H16FN3O3/c1-10-16(23)14(12(9-21)7-18-10)8-19-20-15(22)6-11-2-4-13(17)5-3-11/h2-5,7-8,21,23H,6,9H2,1H3,(H,20,22)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8969 kcal/mol

Physical Properties
Molecular Weight: 317.32 g/mol	logS: -2.35892	SlogP: 1.68619	Reactive groups: 0

Topological Properties
Globularity: 0.0402748	Sterimol/B1: 1.969	Sterimol/B2: 3.55922	Sterimol/B3: 3.6984
Sterimol/B4: 8.30875	Sterimol/L: 16.9119

Surface and Volume Properties
Accessible surface: 568.32	Positive charged surface: 382.533	Negative charged surface: 185.787	Volume: 288.625
Hydrophobic surface: 408.161	Hydrophilic surface: 160.159

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.