MMsINC Database Search


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MMsINC code: MMs02102001

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccccc1CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C18H19N3O3/c1-22-15-7-5-4-6-12(15)10-19-18-13-8-16(23-2)17(24-3)9-14(13)20-11-21-18/h4-9,11H,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2122 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.16118	SlogP: 3.5341	Reactive groups: 0

Topological Properties
Globularity: 0.121274	Sterimol/B1: 2.4174	Sterimol/B2: 5.26667	Sterimol/B3: 6.58024
Sterimol/B4: 7.27634	Sterimol/L: 16.4483

Surface and Volume Properties
Accessible surface: 599.31	Positive charged surface: 462.906	Negative charged surface: 130.997	Volume: 313.75
Hydrophobic surface: 500.483	Hydrophilic surface: 98.827

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.