MMsINC Database Search


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MMsINC code: MMs02610977

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(N2CCOCC2)c1)-c1ccncc1

InChI:

InChI=1/C19H17FN4O/c20-16-4-2-1-3-15(16)17-13-18(24-9-11-25-12-10-24)23-19(22-17)14-5-7-21-8-6-14/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.917 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -4.93557	SlogP: 3.1813	Reactive groups: 0

Topological Properties
Globularity: 0.0280154	Sterimol/B1: 2.55821	Sterimol/B2: 2.82137	Sterimol/B3: 3.33541
Sterimol/B4: 10.5813	Sterimol/L: 14.6638

Surface and Volume Properties
Accessible surface: 563.602	Positive charged surface: 385.23	Negative charged surface: 167.301	Volume: 314.25
Hydrophobic surface: 499.392	Hydrophilic surface: 64.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.