MMsINC Database Search


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MMsINC code: MMs02192422

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)=131.34 kcal/mol

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

Topological Properties
Globularity: 0.0163046	Sterimol/B1: 2.31807	Sterimol/B2: 3.09366	Sterimol/B3: 3.53523
Sterimol/B4: 8.56625	Sterimol/L: 15.6459

Surface and Volume Properties
Accessible surface: 581.274	Positive charged surface: 435.679	Negative charged surface: 145.596	Volume: 313.25
Hydrophobic surface: 466.375	Hydrophilic surface: 114.899

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.