MMsINC Database Search


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MMsINC code: MMs01943677

Type: Neutral
Formula: C₂₀H₂₀FN₅

SMILES:

Fc1ccc(NC=2n3nc4nc(cc(c4c3N=C(C=2)CCC)C)C)cc1

InChI:

InChI=1/C20H20FN5/c1-4-5-16-11-17(23-15-8-6-14(21)7-9-15)26-20(24-16)18-12(2)10-13(3)22-19(18)25-26/h6-11,23H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.251 kcal/mol

Physical Properties
Molecular Weight: 349.413 g/mol	logS: -6.48104	SlogP: 4.98394	Reactive groups: 0

Topological Properties
Globularity: 0.0855632	Sterimol/B1: 2.47611	Sterimol/B2: 3.68243	Sterimol/B3: 3.80172
Sterimol/B4: 10.1494	Sterimol/L: 15.4204

Surface and Volume Properties
Accessible surface: 614.656	Positive charged surface: 378.725	Negative charged surface: 229.949	Volume: 335.375
Hydrophobic surface: 528.264	Hydrophilic surface: 86.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.