MMsINC Database Search


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MMsINC code: MMs00563167

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

O1C2C(OC(OC)C(N=[N+]=[N-])C2O)COC1(C)c1ccccc1

InChI:

InChI=1/C15H19N3O5/c1-15(9-6-4-3-5-7-9)21-8-10-13(23-15)12(19)11(17-18-16)14(20-2)22-10/h3-7,10-14,19H,8H2,1-2H3/t10-,11-,12+,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9878 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.45416	SlogP: 1.9973	Reactive groups: 1

Topological Properties
Globularity: 0.175213	Sterimol/B1: 2.30793	Sterimol/B2: 2.7972	Sterimol/B3: 5.30469
Sterimol/B4: 7.60326	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 531.836	Positive charged surface: 342.633	Negative charged surface: 189.203	Volume: 288.375
Hydrophobic surface: 387.76	Hydrophilic surface: 144.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.