MMsINC Database Search


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MMsINC code: MMs00164476

Type: Neutral
Formula: C₂₀H₁₉FN₆O₂

SMILES:

Fc1ccccc1Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H19FN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-14-7-3-4-8-15(14)21)19(24-17)23-11-13-6-5-9-22-10-13/h3-10H,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5802 kcal/mol

Physical Properties
Molecular Weight: 394.41 g/mol	logS: -3.65917	SlogP: 3.2522	Reactive groups: 0

Topological Properties
Globularity: 0.0941453	Sterimol/B1: 2.1549	Sterimol/B2: 2.31336	Sterimol/B3: 5.08731
Sterimol/B4: 10.5794	Sterimol/L: 16.7669

Surface and Volume Properties
Accessible surface: 634.366	Positive charged surface: 462.01	Negative charged surface: 172.356	Volume: 355.625
Hydrophobic surface: 518.558	Hydrophilic surface: 115.808

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.