MMsINC Database Search


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MMsINC code: MMs01898427

Type: Neutral
Formula: C₂₀H₁₈FN₅O

SMILES:

Fc1ccc(cc1)C(=O)\N=C(\Nc1ccccc1)/Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H18FN5O/c1-13-12-14(2)23-19(22-13)26-20(24-17-6-4-3-5-7-17)25-18(27)15-8-10-16(21)11-9-15/h3-12H,1-2H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2774 kcal/mol

Physical Properties
Molecular Weight: 363.396 g/mol	logS: -5.92839	SlogP: 3.95294	Reactive groups: 0

Topological Properties
Globularity: 0.0549785	Sterimol/B1: 2.96903	Sterimol/B2: 4.08546	Sterimol/B3: 4.38452
Sterimol/B4: 7.10562	Sterimol/L: 17.1536

Surface and Volume Properties
Accessible surface: 610.353	Positive charged surface: 369.962	Negative charged surface: 240.391	Volume: 340.375
Hydrophobic surface: 525.658	Hydrophilic surface: 84.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.