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MMsINC code: MMs01567859

Type: Tautomer
Formula: C₁₆H₁₇FN₅O₃+

SMILES:

Fc1cc(C)c(NC(=O)Cn2c3c([nH+]c2)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8407 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -3.11582	SlogP: 1.29662	Reactive groups: 0

Topological Properties
Globularity: 0.15799	Sterimol/B1: 3.25403	Sterimol/B2: 3.31776	Sterimol/B3: 4.80843
Sterimol/B4: 7.21883	Sterimol/L: 14.4569

Surface and Volume Properties
Accessible surface: 541.25	Positive charged surface: 381.478	Negative charged surface: 159.772	Volume: 304.5
Hydrophobic surface: 391.852	Hydrophilic surface: 149.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

MMs01567858
ENAMINE-ZINC04939024