MMsINC Database Search


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MMsINC code: MMs01541272

Type: Tautomer
Formula: C₁₇H₁₄FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H14FN3O3/c18-13-6-4-12(5-7-13)9-19-16(22)11-24-17(23)14-10-21-8-2-1-3-15(21)20-14/h1-8,10H,9,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0693 kcal/mol

Physical Properties
Molecular Weight: 327.315 g/mol	logS: -3.38582	SlogP: 2.2593	Reactive groups: 0

Topological Properties
Globularity: 0.024491	Sterimol/B1: 2.76227	Sterimol/B2: 3.61906	Sterimol/B3: 3.62016
Sterimol/B4: 5.55302	Sterimol/L: 20.7247

Surface and Volume Properties
Accessible surface: 598.87	Positive charged surface: 323.692	Negative charged surface: 275.178	Volume: 296.625
Hydrophobic surface: 462.451	Hydrophilic surface: 136.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01541271
ENAMINE-ZINC04485105