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MMsINC code: MMs00328947

Type: Neutral
Formula: C₁₁H₁₁FN₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0153 kcal/mol

Physical Properties
Molecular Weight: 222.219 g/mol	logS: -2.04594	SlogP: 2.10927	Reactive groups: 0

Topological Properties
Globularity: 0.0399204	Sterimol/B1: 2.43987	Sterimol/B2: 3.56014	Sterimol/B3: 3.74648
Sterimol/B4: 4.1076	Sterimol/L: 14.7611

Surface and Volume Properties
Accessible surface: 433.906	Positive charged surface: 264.267	Negative charged surface: 169.639	Volume: 199.25
Hydrophobic surface: 291.585	Hydrophilic surface: 142.321

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00328948
ASINEX-ZINC04384306