MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02200135

Type: Ionized
Formula: C₁₇H₁₃FN₃O₄-

SMILES:

Fc1ccc(cc1)C(=O)NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14FN3O4/c18-14-7-5-12(6-8-14)16(23)19-10-15(22)21-20-9-11-1-3-13(4-2-11)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)=82.5584 kcal/mol

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

Topological Properties
Globularity: 0.00477206	Sterimol/B1: 2.42276	Sterimol/B2: 2.68219	Sterimol/B3: 2.8453
Sterimol/B4: 5.66793	Sterimol/L: 21.2376

Surface and Volume Properties
Accessible surface: 604.125	Positive charged surface: 301.67	Negative charged surface: 302.455	Volume: 303
Hydrophobic surface: 379.398	Hydrophilic surface: 224.727

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

search links for this molecule:

Parent related molecule:

MMs02200134
NANOSIN-ZINC01922287