MMsINC Database Search


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MMsINC code: MMs02257842

Type: Neutral
Formula: C₁₃H₁₄FN₃O₃

SMILES:

Fc1cc2c([nH]cc2CC(NC(=O)CN)C(O)=O)cc1

InChI:

InChI=1/C13H14FN3O3/c14-8-1-2-10-9(4-8)7(6-16-10)3-11(13(19)20)17-12(18)5-15/h1-2,4,6,11,16H,3,5,15H2,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7071 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -1.86456	SlogP: 0.37757	Reactive groups: 0

Topological Properties
Globularity: 0.206904	Sterimol/B1: 3.30463	Sterimol/B2: 3.99083	Sterimol/B3: 4.75756
Sterimol/B4: 5.79727	Sterimol/L: 11.8372

Surface and Volume Properties
Accessible surface: 479.716	Positive charged surface: 284.525	Negative charged surface: 192.423	Volume: 246.75
Hydrophobic surface: 249.722	Hydrophilic surface: 229.994

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.