MMsINC Database Search


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MMsINC code: MMs01905066

Type: Neutral
Formula: C₁₈H₂₀N₆O₄

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H20N6O4/c1-4-28-13-8-6-5-7-12(13)9-20-21-14(25)10-24-11-19-16-15(24)17(26)23(3)18(27)22(16)2/h5-9,11H,4,10H2,1-3H3,(H,21,25)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5422 kcal/mol

Physical Properties
Molecular Weight: 384.396 g/mol	logS: -3.24563	SlogP: 1.3403	Reactive groups: 0

Topological Properties
Globularity: 0.114292	Sterimol/B1: 2.56766	Sterimol/B2: 4.03783	Sterimol/B3: 5.90259
Sterimol/B4: 7.45639	Sterimol/L: 17.9707

Surface and Volume Properties
Accessible surface: 646.613	Positive charged surface: 489.954	Negative charged surface: 156.659	Volume: 350.125
Hydrophobic surface: 481.064	Hydrophilic surface: 165.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.