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MMsINC code: MMs01567796

Type: Tautomer
Formula: C₁₆H₁₆FN₅O₃

SMILES:

Fc1cc(NC(=O)CN2C(=O)c3n(cnc3N(C)C2=O)C)ccc1C

InChI:

InChI=1/C16H16FN5O3/c1-9-4-5-10(6-11(9)17)19-12(23)7-22-15(24)13-14(18-8-20(13)2)21(3)16(22)25/h4-6,8H,7H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2646 kcal/mol

Physical Properties
Molecular Weight: 345.334 g/mol	logS: -3.14021	SlogP: 1.87752	Reactive groups: 0

Topological Properties
Globularity: 0.104989	Sterimol/B1: 2.51365	Sterimol/B2: 4.87603	Sterimol/B3: 5.2702
Sterimol/B4: 5.7336	Sterimol/L: 16.3689

Surface and Volume Properties
Accessible surface: 579.069	Positive charged surface: 404.124	Negative charged surface: 174.946	Volume: 301.375
Hydrophobic surface: 450.796	Hydrophilic surface: 128.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01567795
ENAMINE-ZINC04938773