MMsINC Database Search


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MMsINC code: MMs03426857

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O(C(O)(C)C)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H22N4O4/c1-16(2,21)24-13-11(22-3)6-9(7-12(13)23-4)5-10-8-19-15(18)20-14(10)17/h6-8,21H,5H2,1-4H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7296 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -3.10441	SlogP: 1.35617	Reactive groups: 0

Topological Properties
Globularity: 0.0936124	Sterimol/B1: 2.55782	Sterimol/B2: 5.13427	Sterimol/B3: 5.83321
Sterimol/B4: 6.01743	Sterimol/L: 15.8776

Surface and Volume Properties
Accessible surface: 568.13	Positive charged surface: 446.678	Negative charged surface: 121.452	Volume: 312.75
Hydrophobic surface: 331.475	Hydrophilic surface: 236.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.