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MMsINC code: MMs00531772

Type: Neutral
Formula: C₁₃H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C1NC(Cc2nc[nH]c12)C(O)=O

InChI:

InChI=1/C13H12FN3O2/c14-8-3-1-7(2-4-8)11-12-9(15-6-16-12)5-10(17-11)13(18)19/h1-4,6,10-11,17H,5H2,(H,15,16)(H,18,19)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5766 kcal/mol

Physical Properties
Molecular Weight: 261.256 g/mol	logS: -2.27803	SlogP: 1.33257	Reactive groups: 0

Topological Properties
Globularity: 0.224236	Sterimol/B1: 2.48264	Sterimol/B2: 3.31214	Sterimol/B3: 5.04901
Sterimol/B4: 5.93397	Sterimol/L: 12.6814

Surface and Volume Properties
Accessible surface: 442.897	Positive charged surface: 289.756	Negative charged surface: 153.141	Volume: 225.75
Hydrophobic surface: 305.415	Hydrophilic surface: 137.482

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.