MMsINC Database Search


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MMsINC code: MMs00712893

Type: Neutral
Formula: C₁₅H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)C(OCCNC(=O)c1cccnc1)=O

InChI:

InChI=1/C15H13FN2O3/c16-13-5-3-11(4-6-13)15(20)21-9-8-18-14(19)12-2-1-7-17-10-12/h1-7,10H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3204 kcal/mol

Physical Properties
Molecular Weight: 288.278 g/mol	logS: -2.74392	SlogP: 1.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0575161	Sterimol/B1: 3.14067	Sterimol/B2: 3.14684	Sterimol/B3: 3.30351
Sterimol/B4: 6.41618	Sterimol/L: 15.9389

Surface and Volume Properties
Accessible surface: 535.567	Positive charged surface: 326.573	Negative charged surface: 208.994	Volume: 262.125
Hydrophobic surface: 444.342	Hydrophilic surface: 91.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.