MMsINC Database Search


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MMsINC code: MMs00442347

Type: Ionized
Formula: C₁₁H₈FN₂O₂-

SMILES:

Fc1ccc(cc1)-c1nn(C)c(c1)C(=O)[O-]

InChI:

InChI=1/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.69 kcal/mol

Physical Properties
Molecular Weight: 219.195 g/mol	logS: -2.78786	SlogP: 0.9489	Reactive groups: 0

Topological Properties
Globularity: 0.00751991	Sterimol/B1: 2.38565	Sterimol/B2: 2.39062	Sterimol/B3: 2.49247
Sterimol/B4: 6.19261	Sterimol/L: 13.3245

Surface and Volume Properties
Accessible surface: 406.232	Positive charged surface: 209.724	Negative charged surface: 196.508	Volume: 192.25
Hydrophobic surface: 298.792	Hydrophilic surface: 107.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00442346
ASINEX-ZINC06677963