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MMsINC code: MMs01567858

Type: Neutral
Formula: C₁₆H₁₆FN₅O₃

SMILES:

Fc1cc(C)c(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C16H16FN5O3/c1-9-6-10(17)4-5-11(9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/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)=24.9287 kcal/mol

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

Topological Properties
Globularity: 0.12197	Sterimol/B1: 2.95773	Sterimol/B2: 3.56489	Sterimol/B3: 5.53771
Sterimol/B4: 6.07731	Sterimol/L: 15.6546

Surface and Volume Properties
Accessible surface: 567.883	Positive charged surface: 391.398	Negative charged surface: 176.485	Volume: 302.625
Hydrophobic surface: 455.934	Hydrophilic surface: 111.949

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

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Ions/Tautomers related molecules

MMs01567859
ENAMINE-ZINC04939024