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MMsINC code: MMs01567795

Type: Neutral
Formula: C₁₆H₁₇FN₅O₃+

SMILES:

Fc1cc(NC(=O)CN2C(=O)c3n(c[nH+]c3N(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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6358 kcal/mol

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

Topological Properties
Globularity: 0.082121	Sterimol/B1: 2.91448	Sterimol/B2: 4.5963	Sterimol/B3: 5.09888
Sterimol/B4: 5.76138	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 583.852	Positive charged surface: 417.111	Negative charged surface: 166.741	Volume: 308.125
Hydrophobic surface: 397.635	Hydrophilic surface: 186.217

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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Ions/Tautomers related molecules

MMs01567796
ENAMINE-ZINC04938773