MMsINC Database Search


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MMsINC code: MMs00086866

Type: Ionized
Formula: C₇H₆FN₂O₄-

SMILES:

FC1=CN(CCC(=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C7H7FN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.1003 kcal/mol

Physical Properties
Molecular Weight: 201.133 g/mol	logS: -0.83451	SlogP: -1.402	Reactive groups: 0

Topological Properties
Globularity: 0.088512	Sterimol/B1: 2.65248	Sterimol/B2: 2.77702	Sterimol/B3: 3.30228
Sterimol/B4: 5.29233	Sterimol/L: 12.0451

Surface and Volume Properties
Accessible surface: 358.815	Positive charged surface: 166.473	Negative charged surface: 192.341	Volume: 154.75
Hydrophobic surface: 136.709	Hydrophilic surface: 222.106

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:

MMs00086865
ASINEX-ZINC00182947