MMsINC Database Search


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MMsINC code: MMs02814925

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C)c1c(OC)cc(NC(OCc2cccnc2)=O)cc1OC

InChI:

InChI=1/C16H18N2O5/c1-20-13-7-12(8-14(21-2)15(13)22-3)18-16(19)23-10-11-5-4-6-17-9-11/h4-9H,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4169 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.32469	SlogP: 3.1225	Reactive groups: 0

Topological Properties
Globularity: 0.0360346	Sterimol/B1: 2.48319	Sterimol/B2: 3.02199	Sterimol/B3: 3.854
Sterimol/B4: 9.08541	Sterimol/L: 18.2067

Surface and Volume Properties
Accessible surface: 592.774	Positive charged surface: 479.149	Negative charged surface: 113.625	Volume: 295.625
Hydrophobic surface: 494.95	Hydrophilic surface: 97.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.