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MMsINC code: MMs01035956

Type: Ionized
Formula: C₁₇H₁₃FN₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9984 kcal/mol

Physical Properties
Molecular Weight: 326.307 g/mol	logS: -3.22159	SlogP: 1.7032	Reactive groups: 0

Topological Properties
Globularity: 0.11485	Sterimol/B1: 3.06342	Sterimol/B2: 4.1782	Sterimol/B3: 4.2605
Sterimol/B4: 8.75298	Sterimol/L: 13.6427

Surface and Volume Properties
Accessible surface: 529.992	Positive charged surface: 287.046	Negative charged surface: 242.945	Volume: 287.875
Hydrophobic surface: 364.062	Hydrophilic surface: 165.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01035955
CHEMDIV-ZINC06808436