MMsINC Database Search


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MMsINC code: MMs02360073

Type: Ionized
Formula: C₆H₄FN₂O₂-

SMILES:

Fc1[nH]c(cn1)\C=C\C(=O)[O-]

InChI:

InChI=1/C6H5FN2O2/c7-6-8-3-4(9-6)1-2-5(10)11/h1-3H,(H,8,9)(H,10,11)/p-1/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.820785 kcal/mol

Physical Properties
Molecular Weight: 155.108 g/mol	logS: -1.77441	SlogP: -0.6881	Reactive groups: 0

Topological Properties
Globularity: 3.48299e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09773	Sterimol/B3: 2.56594
Sterimol/B4: 4.38443	Sterimol/L: 10.5877

Surface and Volume Properties
Accessible surface: 310.298	Positive charged surface: 141.976	Negative charged surface: 168.321	Volume: 125
Hydrophobic surface: 133.971	Hydrophilic surface: 176.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02360072
NCID-ZINC01743594