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MMsINC code: MMs01035955

Type: Neutral
Formula: C₁₇H₁₄FN₃O₃

SMILES:

Fc1ccc(cc1)CN1C(=Nc2ncccc2C1=O)CCC(O)=O

InChI:

InChI=1/C17H14FN3O3/c18-12-5-3-11(4-6-12)10-21-14(7-8-15(22)23)20-16-13(17(21)24)2-1-9-19-16/h1-6,9H,7-8,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5234 kcal/mol

Physical Properties
Molecular Weight: 327.315 g/mol	logS: -2.96114	SlogP: 3.0379	Reactive groups: 0

Topological Properties
Globularity: 0.128557	Sterimol/B1: 3.11044	Sterimol/B2: 4.41029	Sterimol/B3: 5.22802
Sterimol/B4: 8.08306	Sterimol/L: 13.0349

Surface and Volume Properties
Accessible surface: 527.854	Positive charged surface: 309.58	Negative charged surface: 218.274	Volume: 288.25
Hydrophobic surface: 363.796	Hydrophilic surface: 164.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01035956
CHEMDIV-ZINC06808436