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MMsINC code: MMs01106045

Type: Ionized
Formula: C₁₂H₁₁FN₃O₃-

SMILES:

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

InChI:

InChI=1/C12H12FN3O3/c1-14-5-9(17)16-10-7-4-6(13)2-3-8(7)15-11(10)12(18)19/h2-4,14-15H,5H2,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6591 kcal/mol

Physical Properties
Molecular Weight: 264.236 g/mol	logS: -2.32156	SlogP: -0.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0134033	Sterimol/B1: 2.1913	Sterimol/B2: 3.13489	Sterimol/B3: 4.62371
Sterimol/B4: 6.62408	Sterimol/L: 13.9086

Surface and Volume Properties
Accessible surface: 462.3	Positive charged surface: 268.79	Negative charged surface: 186.446	Volume: 228.875
Hydrophobic surface: 298.553	Hydrophilic surface: 163.747

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs01106044
CHEMSTAR-ZINC04113399