MMsINC Database Search


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MMsINC code: MMs03203520

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O(C)c1cc(cc(OC)c1C(OC)=O)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H18N4O4/c1-21-10-5-8(4-9-7-18-15(17)19-13(9)16)6-11(22-2)12(10)14(20)23-3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1727 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -2.92792	SlogP: 1.03557	Reactive groups: 0

Topological Properties
Globularity: 0.188382	Sterimol/B1: 2.32254	Sterimol/B2: 3.24456	Sterimol/B3: 5.24145
Sterimol/B4: 9.53758	Sterimol/L: 14.5308

Surface and Volume Properties
Accessible surface: 566.329	Positive charged surface: 459.533	Negative charged surface: 106.797	Volume: 291.5
Hydrophobic surface: 360.311	Hydrophilic surface: 206.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.