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MMsINC code: MMs01906527

Type: Ionized
Formula: C₁₃H₁₃FN₃O₃-

SMILES:

Fc1cc2c([nH]c(C(=O)[O-])c2NC(=O)NC(C)C)cc1

InChI:

InChI=1/C13H14FN3O3/c1-6(2)15-13(20)17-10-8-5-7(14)3-4-9(8)16-11(10)12(18)19/h3-6,16H,1-2H3,(H,18,19)(H2,15,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.0793 kcal/mol

Physical Properties
Molecular Weight: 278.263 g/mol	logS: -3.05026	SlogP: 1.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0391421	Sterimol/B1: 2.14578	Sterimol/B2: 4.18879	Sterimol/B3: 4.54245
Sterimol/B4: 7.08747	Sterimol/L: 14.1753

Surface and Volume Properties
Accessible surface: 489.172	Positive charged surface: 266.163	Negative charged surface: 217.269	Volume: 244.75
Hydrophobic surface: 298.557	Hydrophilic surface: 190.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01906526
IBS-ZINC04899303