MMsINC Database Search


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MMsINC code: MMs02200132

Type: Neutral
Formula: C₁₇H₁₄FN₃O₄

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)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1321 kcal/mol

Physical Properties
Molecular Weight: 343.314 g/mol	logS: -3.9751	SlogP: 1.404	Reactive groups: 0

Topological Properties
Globularity: 0.00134734	Sterimol/B1: 2.37472	Sterimol/B2: 2.37538	Sterimol/B3: 4.41061
Sterimol/B4: 4.63927	Sterimol/L: 20.9358

Surface and Volume Properties
Accessible surface: 612.228	Positive charged surface: 332.737	Negative charged surface: 279.491	Volume: 304.75
Hydrophobic surface: 382.958	Hydrophilic surface: 229.27

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02200133
NANOSIN-ZINC01922284