MMsINC Database Search


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MMsINC code: MMs01006049

Type: Neutral
Formula: C₂₁H₂₀FN₅O

SMILES:

Fc1cc(C)c(NC(=O)CCC=2C(=Nc3n(nc4ncccc34)C=2C)C)cc1

InChI:

InChI=1/C21H20FN5O/c1-12-11-15(22)6-8-18(12)25-19(28)9-7-16-13(2)24-21-17-5-4-10-23-20(17)26-27(21)14(16)3/h4-6,8,10-11H,7,9H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.173 kcal/mol

Physical Properties
Molecular Weight: 377.423 g/mol	logS: -5.26767	SlogP: 4.63472	Reactive groups: 0

Topological Properties
Globularity: 0.0537262	Sterimol/B1: 2.24764	Sterimol/B2: 2.54239	Sterimol/B3: 5.59248
Sterimol/B4: 6.61905	Sterimol/L: 20.3351

Surface and Volume Properties
Accessible surface: 636.712	Positive charged surface: 364.219	Negative charged surface: 266.739	Volume: 352.5
Hydrophobic surface: 543.557	Hydrophilic surface: 93.155

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.