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MMsINC code: MMs02471989

Type: Neutral
Formula: C₁₇H₁₇FN₄O

SMILES:

Fc1c2nc3c(nc2ccc1)cccc3C(=O)NCCN(C)C

InChI:

InChI=1/C17H17FN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)21-16-12(18)6-4-8-14(16)20-13/h3-8H,9-10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.255 kcal/mol

Physical Properties
Molecular Weight: 312.348 g/mol	logS: -2.83856	SlogP: 2.2135	Reactive groups: 0

Topological Properties
Globularity: 0.0161494	Sterimol/B1: 2.41476	Sterimol/B2: 3.78813	Sterimol/B3: 4.98791
Sterimol/B4: 6.05545	Sterimol/L: 17.6943

Surface and Volume Properties
Accessible surface: 561.004	Positive charged surface: 386.965	Negative charged surface: 174.039	Volume: 294.5
Hydrophobic surface: 472.91	Hydrophilic surface: 88.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02471990
NCID-ZINC05541376