MMsINC Database Search


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MMsINC code: MMs00496973

Type: Ionized
Formula: C₁₃H₈FN₂O₃-

SMILES:

Fc1cc(NC(=O)c2ccncc2C(=O)[O-])ccc1

InChI:

InChI=1/C13H9FN2O3/c14-8-2-1-3-9(6-8)16-12(17)10-4-5-15-7-11(10)13(18)19/h1-7H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4199 kcal/mol

Physical Properties
Molecular Weight: 259.216 g/mol	logS: -2.62156	SlogP: 0.8365	Reactive groups: 0

Topological Properties
Globularity: 0.00805625	Sterimol/B1: 2.12153	Sterimol/B2: 2.96173	Sterimol/B3: 3.73455
Sterimol/B4: 5.17244	Sterimol/L: 13.8652

Surface and Volume Properties
Accessible surface: 433.735	Positive charged surface: 225.634	Negative charged surface: 208.101	Volume: 218.75
Hydrophobic surface: 316.424	Hydrophilic surface: 117.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00496972
CHEMBLOCK-ZINC00094475