MMsINC Database Search


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MMsINC code: MMs00328948

Type: Ionized
Formula: C₁₁H₁₀FN₂O₂-

SMILES:

Fc1cc2nc([nH]c2cc1)CCCC(=O)[O-]

InChI:

InChI=1/C11H11FN2O2/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16/h4-6H,1-3H2,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5109 kcal/mol

Physical Properties
Molecular Weight: 221.211 g/mol	logS: -2.30639	SlogP: 0.77457	Reactive groups: 0

Topological Properties
Globularity: 0.0478392	Sterimol/B1: 3.02463	Sterimol/B2: 3.30283	Sterimol/B3: 3.38569
Sterimol/B4: 4.78649	Sterimol/L: 14.8869

Surface and Volume Properties
Accessible surface: 426.395	Positive charged surface: 232.542	Negative charged surface: 193.853	Volume: 197.5
Hydrophobic surface: 282.32	Hydrophilic surface: 144.075

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:

MMs00328947
ASINEX-ZINC04384306