MMsINC Database Search


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MMsINC code: MMs01948343

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc2ncn(c2cc1)CC

InChI:

InChI=1/C16H14FN3O/c1-2-20-10-18-14-9-11(7-8-15(14)20)19-16(21)12-5-3-4-6-13(12)17/h3-10H,2H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4787 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -4.29077	SlogP: 3.714	Reactive groups: 0

Topological Properties
Globularity: 0.0287726	Sterimol/B1: 2.05794	Sterimol/B2: 3.63652	Sterimol/B3: 4.11072
Sterimol/B4: 4.21167	Sterimol/L: 17.0283

Surface and Volume Properties
Accessible surface: 512.289	Positive charged surface: 305.346	Negative charged surface: 206.943	Volume: 265.75
Hydrophobic surface: 426.948	Hydrophilic surface: 85.341

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.