MMsINC Database Search


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MMsINC code: MMs01066230

Type: Neutral
Formula: C₁₈H₂₁FN₆O

SMILES:

Fc1ccc(Nc2nc(nc3n(ncc23)C)N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C18H21FN6O/c1-11-9-25(10-12(2)26-11)18-22-16(15-8-20-24(3)17(15)23-18)21-14-6-4-13(19)5-7-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.997 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -4.93058	SlogP: 3.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0767235	Sterimol/B1: 2.44909	Sterimol/B2: 2.60128	Sterimol/B3: 4.35759
Sterimol/B4: 11.1346	Sterimol/L: 14.1375

Surface and Volume Properties
Accessible surface: 595.312	Positive charged surface: 421.82	Negative charged surface: 167.521	Volume: 332.875
Hydrophobic surface: 482.72	Hydrophilic surface: 112.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.