MMsINC Database Search


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MMsINC code: MMs00270782

Type: Neutral
Formula: C₁₉H₂₀N₄O₅

SMILES:

o1nc(nc1CCC(=O)Nc1cccnc1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H20N4O5/c1-25-14-9-12(10-15(26-2)18(14)27-3)19-22-17(28-23-19)7-6-16(24)21-13-5-4-8-20-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.258 kcal/mol

Physical Properties
Molecular Weight: 384.392 g/mol	logS: -3.99011	SlogP: 2.72867	Reactive groups: 0

Topological Properties
Globularity: 0.0362024	Sterimol/B1: 2.05715	Sterimol/B2: 3.29899	Sterimol/B3: 3.97232
Sterimol/B4: 9.22657	Sterimol/L: 21.2674

Surface and Volume Properties
Accessible surface: 681.649	Positive charged surface: 525.994	Negative charged surface: 155.656	Volume: 352.75
Hydrophobic surface: 554.322	Hydrophilic surface: 127.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.