MMsINC Database Search


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MMsINC code: MMs01488173

Type: Neutral
Formula: C₁₈H₁₇N₃O₆

SMILES:

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

InChI:

InChI=1/C18H17N3O6/c1-24-14-8-11(9-15(25-2)16(14)26-3)18(23)27-10-21-17(22)12-6-4-5-7-13(12)19-20-21/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.101 kcal/mol

Physical Properties
Molecular Weight: 371.349 g/mol	logS: -3.78743	SlogP: 2.9814	Reactive groups: 0

Topological Properties
Globularity: 0.088186	Sterimol/B1: 2.25453	Sterimol/B2: 3.5173	Sterimol/B3: 4.99123
Sterimol/B4: 9.49586	Sterimol/L: 17.306

Surface and Volume Properties
Accessible surface: 638.483	Positive charged surface: 449.094	Negative charged surface: 189.389	Volume: 332.25
Hydrophobic surface: 538.781	Hydrophilic surface: 99.702

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.