MMsINC Database Search


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MMsINC code: MMs02682703

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O1C(=N\C(=C/c2cccnc2)\C1=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H16N2O5/c1-22-14-8-12(9-15(23-2)16(14)24-3)17-20-13(18(21)25-17)7-11-5-4-6-19-10-11/h4-10H,1-3H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.637 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.95001	SlogP: 2.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0228962	Sterimol/B1: 2.32032	Sterimol/B2: 2.80478	Sterimol/B3: 3.06403
Sterimol/B4: 9.51245	Sterimol/L: 18.4033

Surface and Volume Properties
Accessible surface: 594.386	Positive charged surface: 460.214	Negative charged surface: 134.171	Volume: 309.875
Hydrophobic surface: 489.601	Hydrophilic surface: 104.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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.