MMsINC Database Search


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MMsINC code: MMs00315918

Type: Neutral
Formula: C₁₈H₁₈FN₅O

SMILES:

Fc1ccccc1-c1nn(nn1)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C18H18FN5O/c1-11-8-12(2)17(13(3)9-11)20-16(25)10-24-22-18(21-23-24)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2025 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -5.0014	SlogP: 3.30956	Reactive groups: 0

Topological Properties
Globularity: 0.11672	Sterimol/B1: 2.28722	Sterimol/B2: 4.45341	Sterimol/B3: 4.8263
Sterimol/B4: 6.86086	Sterimol/L: 17.7613

Surface and Volume Properties
Accessible surface: 600.048	Positive charged surface: 343.067	Negative charged surface: 256.982	Volume: 318.75
Hydrophobic surface: 514.956	Hydrophilic surface: 85.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.