MMsINC Database Search


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MMsINC code: MMs00219002

Type: Neutral
Formula: C₁₇H₂₀FN₅O₄

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1N(CCO)CCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H20FN5O4/c1-21-14-13(15(26)20-17(21)27)23(10-11-2-4-12(18)5-3-11)16(19-14)22(6-8-24)7-9-25/h2-5,24-25H,6-10H2,1H3,(H,20,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8662 kcal/mol

Physical Properties
Molecular Weight: 377.376 g/mol	logS: -2.98127	SlogP: 0.4275	Reactive groups: 0

Topological Properties
Globularity: 0.246462	Sterimol/B1: 2.5286	Sterimol/B2: 5.01229	Sterimol/B3: 5.69668
Sterimol/B4: 6.94551	Sterimol/L: 12.9546

Surface and Volume Properties
Accessible surface: 564.193	Positive charged surface: 404.452	Negative charged surface: 159.741	Volume: 330.125
Hydrophobic surface: 360.402	Hydrophilic surface: 203.791

Pharmacophoric Properties
Hydrogen bond donors: 3	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.