MMsINC Database Search


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MMsINC code: MMs01332966

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCN1N=Nc2c(cccc2)C1=O)=O

InChI:

InChI=1/C19H19N3O6/c1-25-15-8-12(9-16(26-2)18(15)27-3)10-17(23)28-11-22-19(24)13-6-4-5-7-14(13)20-21-22/h4-9H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.098 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -3.8489	SlogP: 2.91027	Reactive groups: 1

Topological Properties
Globularity: 0.0510462	Sterimol/B1: 2.59732	Sterimol/B2: 2.75545	Sterimol/B3: 4.53844
Sterimol/B4: 8.59807	Sterimol/L: 17.6177

Surface and Volume Properties
Accessible surface: 664.268	Positive charged surface: 479.149	Negative charged surface: 185.119	Volume: 347.75
Hydrophobic surface: 564.608	Hydrophilic surface: 99.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.