MMsINC Database Search


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MMsINC code: MMs00387033

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccccc1NC1=NCC(=O)N1Cc1ccccc1

InChI:

InChI=1/C16H14FN3O/c17-13-8-4-5-9-14(13)19-16-18-10-15(21)20(16)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8079 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -4.016	SlogP: 2.9024	Reactive groups: 0

Topological Properties
Globularity: 0.12471	Sterimol/B1: 2.38584	Sterimol/B2: 2.80982	Sterimol/B3: 4.84063
Sterimol/B4: 7.65819	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 501.323	Positive charged surface: 288.147	Negative charged surface: 213.176	Volume: 264.25
Hydrophobic surface: 437.554	Hydrophilic surface: 63.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.