MMsINC Database Search


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MMsINC code: MMs01724833

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

FCC1=Nc2c(cc(N)cc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3856 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -4.11436	SlogP: 3.23712	Reactive groups: 1

Topological Properties
Globularity: 0.130289	Sterimol/B1: 2.22702	Sterimol/B2: 3.48649	Sterimol/B3: 5.63333
Sterimol/B4: 6.27355	Sterimol/L: 14.5436

Surface and Volume Properties
Accessible surface: 487.624	Positive charged surface: 283.767	Negative charged surface: 203.857	Volume: 261.875
Hydrophobic surface: 338.52	Hydrophilic surface: 149.104

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.