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MMsINC code: MMs00828805

Type: Neutral
Formula: C₁₈H₂₃FN₆O₂

SMILES:

Fc1ccccc1Cn1c2c(nc1NCCN(C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23FN6O2/c1-22(2)10-9-20-17-21-15-14(16(26)24(4)18(27)23(15)3)25(17)11-12-7-5-6-8-13(12)19/h5-8H,9-11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2199 kcal/mol

Physical Properties
Molecular Weight: 374.42 g/mol	logS: -3.0473	SlogP: 1.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0874065	Sterimol/B1: 2.22374	Sterimol/B2: 2.72162	Sterimol/B3: 4.73557
Sterimol/B4: 10.7108	Sterimol/L: 16.25

Surface and Volume Properties
Accessible surface: 624.337	Positive charged surface: 500.07	Negative charged surface: 124.268	Volume: 350.875
Hydrophobic surface: 525.164	Hydrophilic surface: 99.173

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

MMs00828806
CHEMBRIDGE-ZINC05027791