MMsINC Database Search


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MMsINC code: MMs02773432

Type: Neutral
Formula: C₁₉H₁₉FN₄O₂

SMILES:

Fc1ccccc1Cn1nc(NC(=O)Nc2ccc(OCC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2028 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -4.33383	SlogP: 4.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0346102	Sterimol/B1: 3.58671	Sterimol/B2: 4.22262	Sterimol/B3: 4.3945
Sterimol/B4: 4.4852	Sterimol/L: 20.5655

Surface and Volume Properties
Accessible surface: 644.329	Positive charged surface: 403.049	Negative charged surface: 241.28	Volume: 331.875
Hydrophobic surface: 500.446	Hydrophilic surface: 143.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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.