MMsINC Database Search


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MMsINC code: MMs00239741

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1Nc1ncccc1C(=O)N1CCOCC1

InChI:

InChI=1/C16H16FN3O2/c17-13-5-1-2-6-14(13)19-15-12(4-3-7-18-15)16(21)20-8-10-22-11-9-20/h1-7H,8-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.518 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.68492	SlogP: 2.4367	Reactive groups: 0

Topological Properties
Globularity: 0.0824651	Sterimol/B1: 3.76488	Sterimol/B2: 3.98869	Sterimol/B3: 4.75113
Sterimol/B4: 5.80921	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 515.037	Positive charged surface: 354.005	Negative charged surface: 161.032	Volume: 274
Hydrophobic surface: 462.045	Hydrophilic surface: 52.992

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.