MMsINC Database Search


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MMsINC code: MMs02610983

Type: Neutral
Formula: C₁₉H₁₉FN₄O₂

SMILES:

Fc1ccccc1-c1nc(nc(NCC(OC)OC)c1)-c1ccncc1

InChI:

InChI=1/C19H19FN4O2/c1-25-18(26-2)12-22-17-11-16(14-5-3-4-6-15(14)20)23-19(24-17)13-7-9-21-10-8-13/h3-11,18H,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6877 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -4.67915	SlogP: 3.3755	Reactive groups: 0

Topological Properties
Globularity: 0.0413819	Sterimol/B1: 2.43592	Sterimol/B2: 5.53488	Sterimol/B3: 7.11566
Sterimol/B4: 7.39968	Sterimol/L: 14.9227

Surface and Volume Properties
Accessible surface: 619.177	Positive charged surface: 444.819	Negative charged surface: 164.555	Volume: 335.75
Hydrophobic surface: 534.407	Hydrophilic surface: 84.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.