MMsINC Database Search


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MMsINC code: MMs03418142

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=N)c1nc(OC)nc(N)c1

InChI:

InChI=1/C15H18N4O4/c1-20-10-5-8(6-11(21-2)14(10)22-3)13(17)9-7-12(16)19-15(18-9)23-4/h5-7,17H,1-4H3,(H2,16,18,19)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2366 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -3.54963	SlogP: 1.50937	Reactive groups: 0

Topological Properties
Globularity: 0.0670131	Sterimol/B1: 2.34425	Sterimol/B2: 2.54495	Sterimol/B3: 4.87032
Sterimol/B4: 7.98225	Sterimol/L: 14.389

Surface and Volume Properties
Accessible surface: 560.217	Positive charged surface: 469.853	Negative charged surface: 90.364	Volume: 293.875
Hydrophobic surface: 388.691	Hydrophilic surface: 171.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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.