MMsINC Database Search


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MMsINC code: MMs02813969

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2c1cc(OC)c(OC)c2OC

InChI:

InChI=1/C19H19N3O5/c1-23-15-7-12-16(18(25-3)17(15)24-2)21-9-22-19(12)20-8-11-4-5-13-14(6-11)27-10-26-13/h4-7,9H,8,10H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.054 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.11628	SlogP: 3.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0570857	Sterimol/B1: 2.54935	Sterimol/B2: 3.34124	Sterimol/B3: 4.20657
Sterimol/B4: 9.12434	Sterimol/L: 17.6201

Surface and Volume Properties
Accessible surface: 636.053	Positive charged surface: 508.13	Negative charged surface: 121.665	Volume: 338.25
Hydrophobic surface: 490.029	Hydrophilic surface: 146.024

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.