MMsINC Database Search


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MMsINC code: MMs02108710

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)C1N=C(N=C(O)C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C19H17FN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.616 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.63471	SlogP: 3.5585	Reactive groups: 0

Topological Properties
Globularity: 0.201752	Sterimol/B1: 4.16285	Sterimol/B2: 4.21497	Sterimol/B3: 5.68522
Sterimol/B4: 8.31004	Sterimol/L: 14.3534

Surface and Volume Properties
Accessible surface: 597.628	Positive charged surface: 346.271	Negative charged surface: 251.357	Volume: 314.25
Hydrophobic surface: 489.41	Hydrophilic surface: 108.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.