MMsINC Database Search


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MMsINC code: MMs01171232

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OCC)\NCc1occc1

InChI:

InChI=1/C15H15FN2O3/c1-2-20-15(17-10-13-4-3-9-21-13)18-14(19)11-5-7-12(16)8-6-11/h3-9H,2,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.731 kcal/mol

Physical Properties
Molecular Weight: 290.294 g/mol	logS: -4.23157	SlogP: 3.0076	Reactive groups: 0

Topological Properties
Globularity: 0.0986236	Sterimol/B1: 2.25911	Sterimol/B2: 3.4606	Sterimol/B3: 3.98356
Sterimol/B4: 10.076	Sterimol/L: 13.9996

Surface and Volume Properties
Accessible surface: 555.761	Positive charged surface: 307.645	Negative charged surface: 248.116	Volume: 270.625
Hydrophobic surface: 464.545	Hydrophilic surface: 91.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.