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MMsINC code: MMs02200133

Type: Ionized
Formula: C₁₇H₁₃FN₃O₄-

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14FN3O4/c18-14-3-1-2-13(8-14)16(23)19-10-15(22)21-20-9-11-4-6-12(7-5-11)17(24)25/h1-9H,10H2,(H,19,23)(H,21,22)(H,24,25)/p-1/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4356 kcal/mol

Physical Properties
Molecular Weight: 342.306 g/mol	logS: -4.23555	SlogP: 0.0693	Reactive groups: 0

Topological Properties
Globularity: 0.00491538	Sterimol/B1: 2.097	Sterimol/B2: 3.01762	Sterimol/B3: 4.04321
Sterimol/B4: 4.66339	Sterimol/L: 21.1754

Surface and Volume Properties
Accessible surface: 603.808	Positive charged surface: 298.637	Negative charged surface: 305.171	Volume: 301.5
Hydrophobic surface: 381.199	Hydrophilic surface: 222.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02200132
NANOSIN-ZINC01922284