MMsINC Database Search


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MMsINC code: MMs01541293

Type: Tautomer
Formula: C₁₇H₁₄FN₃O₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2nc3n(c2)C=CC=C3)c(cc1)C

InChI:

InChI=1/C17H14FN3O3/c1-11-5-6-12(18)8-13(11)20-16(22)10-24-17(23)14-9-21-7-3-2-4-15(21)19-14/h2-9H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5099 kcal/mol

Physical Properties
Molecular Weight: 327.315 g/mol	logS: -3.60225	SlogP: 2.62362	Reactive groups: 0

Topological Properties
Globularity: 0.010568	Sterimol/B1: 2.23815	Sterimol/B2: 2.69335	Sterimol/B3: 3.40606
Sterimol/B4: 6.84577	Sterimol/L: 18.7708

Surface and Volume Properties
Accessible surface: 582.576	Positive charged surface: 314.087	Negative charged surface: 268.489	Volume: 291.75
Hydrophobic surface: 467.509	Hydrophilic surface: 115.067

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

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Parent related molecule:

MMs01541292
ENAMINE-ZINC04485118