MMsINC Database Search


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MMsINC code: MMs02798697

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(NC(=O)CCC)cc1

InChI:

InChI=1/C16H16FN3O2/c1-2-3-15(21)19-13-8-9-14(18-10-13)20-16(22)11-4-6-12(17)7-5-11/h4-10H,2-3H2,1H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5259 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.62941	SlogP: 3.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0139718	Sterimol/B1: 2.48553	Sterimol/B2: 3.3518	Sterimol/B3: 3.67738
Sterimol/B4: 4.19298	Sterimol/L: 19.9432

Surface and Volume Properties
Accessible surface: 558.566	Positive charged surface: 349.319	Negative charged surface: 209.247	Volume: 279.25
Hydrophobic surface: 439.868	Hydrophilic surface: 118.698

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.