MMsINC Database Search


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MMsINC code: MMs02610957

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(N2CCOCC2)c1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.741 kcal/mol

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

Topological Properties
Globularity: 0.0283521	Sterimol/B1: 2.56111	Sterimol/B2: 2.82475	Sterimol/B3: 3.3312
Sterimol/B4: 11.7623	Sterimol/L: 14.4145

Surface and Volume Properties
Accessible surface: 564.591	Positive charged surface: 382.19	Negative charged surface: 171.33	Volume: 312.625
Hydrophobic surface: 500.167	Hydrophilic surface: 64.424

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.