MMsINC Database Search


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MMsINC code: MMs03130303

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)=90.3648 kcal/mol

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

Topological Properties
Globularity: 0.0880742	Sterimol/B1: 2.04833	Sterimol/B2: 3.19225	Sterimol/B3: 4.99037
Sterimol/B4: 7.02551	Sterimol/L: 15.5098

Surface and Volume Properties
Accessible surface: 562.574	Positive charged surface: 363.828	Negative charged surface: 198.746	Volume: 289
Hydrophobic surface: 413.115	Hydrophilic surface: 149.459

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.