MMsINC Database Search


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MMsINC code: MMs02669361

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccccc1NC(=O)c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C17H14FN3O/c1-12-14(11-19-21(12)13-7-3-2-4-8-13)17(22)20-16-10-6-5-9-15(16)18/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5157 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.11715	SlogP: 3.57212	Reactive groups: 0

Topological Properties
Globularity: 0.0177891	Sterimol/B1: 2.1687	Sterimol/B2: 2.41421	Sterimol/B3: 3.34951
Sterimol/B4: 5.64769	Sterimol/L: 17.5656

Surface and Volume Properties
Accessible surface: 528.688	Positive charged surface: 287.38	Negative charged surface: 241.308	Volume: 276.75
Hydrophobic surface: 477.67	Hydrophilic surface: 51.018

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.