MMsINC Database Search


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MMsINC code: MMs01481318

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1nccnc1N

InChI:

InChI=1/C15H16N4O4/c1-22-11-5-3-2-4-10(11)8-19-12(20)9-23-15(21)13-14(16)18-7-6-17-13/h2-7H,8-9H2,1H3,(H2,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.59 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -1.42624	SlogP: 0.807	Reactive groups: 0

Topological Properties
Globularity: 0.0629335	Sterimol/B1: 2.17414	Sterimol/B2: 2.6498	Sterimol/B3: 4.94336
Sterimol/B4: 6.87817	Sterimol/L: 18.3858

Surface and Volume Properties
Accessible surface: 581.739	Positive charged surface: 425.897	Negative charged surface: 155.842	Volume: 286.375
Hydrophobic surface: 391.056	Hydrophilic surface: 190.683

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.