MMsINC Database Search


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MMsINC code: MMs01399986

Type: Neutral
Formula: C₁₉H₁₇N₃O₆

SMILES:

O1c2c(ccc(OCC(OCC(=O)Nc3nc(ccn3)C)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C19H17N3O6/c1-11-7-17(24)28-15-8-13(3-4-14(11)15)26-10-18(25)27-9-16(23)22-19-20-6-5-12(2)21-19/h3-8H,9-10H2,1-2H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.324 kcal/mol

Physical Properties
Molecular Weight: 383.36 g/mol	logS: -5.37437	SlogP: 1.66802	Reactive groups: 1

Topological Properties
Globularity: 0.00353825	Sterimol/B1: 2.51216	Sterimol/B2: 2.5138	Sterimol/B3: 3.86502
Sterimol/B4: 5.04122	Sterimol/L: 22.8585

Surface and Volume Properties
Accessible surface: 671.974	Positive charged surface: 422.261	Negative charged surface: 249.713	Volume: 342.25
Hydrophobic surface: 471.29	Hydrophilic surface: 200.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.