MMsINC Database Search


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MMsINC code: MMs03130305

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

O1C2C(OC(OC2)Cc2ccccc2)C(O)C(N=[N+]=[N-])C1OC

InChI:

InChI=1/C15H19N3O5/c1-20-15-12(17-18-16)13(19)14-10(22-15)8-21-11(23-14)7-9-5-3-2-4-6-9/h2-6,10-15,19H,7-8H2,1H3/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)=88.5094 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.01319	SlogP: 1.38167	Reactive groups: 1

Topological Properties
Globularity: 0.0595671	Sterimol/B1: 1.969	Sterimol/B2: 3.05564	Sterimol/B3: 3.87352
Sterimol/B4: 7.10611	Sterimol/L: 17.1841

Surface and Volume Properties
Accessible surface: 559.826	Positive charged surface: 361.214	Negative charged surface: 198.611	Volume: 289.125
Hydrophobic surface: 414.972	Hydrophilic surface: 144.854

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.