MMsINC Database Search


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MMsINC code: MMs02199364

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂

SMILES:

Fc1ccccc1\C=N\NC(=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H16FN3O2/c18-15-9-5-4-8-14(15)12-20-21-16(22)10-11-19-17(23)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,23)(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9783 kcal/mol

Physical Properties
Molecular Weight: 313.332 g/mol	logS: -3.88762	SlogP: 2.0959	Reactive groups: 0

Topological Properties
Globularity: 0.00260984	Sterimol/B1: 2.37323	Sterimol/B2: 2.37769	Sterimol/B3: 3.40311
Sterimol/B4: 4.71432	Sterimol/L: 21.0513

Surface and Volume Properties
Accessible surface: 590.175	Positive charged surface: 341.117	Negative charged surface: 249.058	Volume: 295.75
Hydrophobic surface: 470.169	Hydrophilic surface: 120.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.