MMsINC Database Search


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MMsINC code: MMs02096787

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc(OC)ccc1Nc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C18H19N3O4/c1-22-11-5-6-13(15(7-11)23-2)21-18-12-8-16(24-3)17(25-4)9-14(12)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.799 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.26752	SlogP: 3.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0192762	Sterimol/B1: 2.51387	Sterimol/B2: 3.48003	Sterimol/B3: 3.48508
Sterimol/B4: 7.78479	Sterimol/L: 18.1615

Surface and Volume Properties
Accessible surface: 601.352	Positive charged surface: 487.538	Negative charged surface: 109.515	Volume: 317.625
Hydrophobic surface: 498.915	Hydrophilic surface: 102.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.