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MMsINC code: MMs01916151

Type: Neutral
Formula: C₁₆H₁₈FN₅O

SMILES:

Fc1cc2c3ncnc(N4CCN(CC4)CCO)c3[nH]c2cc1

InChI:

InChI=1/C16H18FN5O/c17-11-1-2-13-12(9-11)14-15(20-13)16(19-10-18-14)22-5-3-21(4-6-22)7-8-23/h1-2,9-10,20,23H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.782 kcal/mol

Physical Properties
Molecular Weight: 315.352 g/mol	logS: -2.77096	SlogP: 1.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0478872	Sterimol/B1: 2.40114	Sterimol/B2: 3.23859	Sterimol/B3: 4.03673
Sterimol/B4: 7.87875	Sterimol/L: 16.3576

Surface and Volume Properties
Accessible surface: 542.157	Positive charged surface: 390.751	Negative charged surface: 145.596	Volume: 287.75
Hydrophobic surface: 401.181	Hydrophilic surface: 140.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01916152
IBS-ZINC05031624