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MMsINC code: MMs01912426

Type: Neutral
Formula: C₁₆H₁₈FN₅O

SMILES:

Fc1cc2c3ncnc(NCCN4CCOCC4)c3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5857 kcal/mol

Physical Properties
Molecular Weight: 315.352 g/mol	logS: -2.98519	SlogP: 1.9943	Reactive groups: 0

Topological Properties
Globularity: 0.0217647	Sterimol/B1: 2.8983	Sterimol/B2: 3.03445	Sterimol/B3: 3.23476
Sterimol/B4: 6.9142	Sterimol/L: 18.1011

Surface and Volume Properties
Accessible surface: 561.5	Positive charged surface: 409.061	Negative charged surface: 146.628	Volume: 289.875
Hydrophobic surface: 442.307	Hydrophilic surface: 119.193

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

MMs01912427
IBS-ZINC05024491