MMsINC Database Search


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MMsINC code: MMs02610046

Type: Neutral
Formula: C₁₇H₁₇N₃O₆

SMILES:

O1CCC(NC(=O)c2ccccc2Oc2nc(OC)cc(OC)n2)C1=O

InChI:

InChI=1/C17H17N3O6/c1-23-13-9-14(24-2)20-17(19-13)26-12-6-4-3-5-10(12)15(21)18-11-7-8-25-16(11)22/h3-6,9,11H,7-8H2,1-2H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0471 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -4.30038	SlogP: 1.3314	Reactive groups: 0

Topological Properties
Globularity: 0.242023	Sterimol/B1: 2.54446	Sterimol/B2: 5.28283	Sterimol/B3: 6.36087
Sterimol/B4: 6.62358	Sterimol/L: 14.3275

Surface and Volume Properties
Accessible surface: 584.564	Positive charged surface: 418.882	Negative charged surface: 165.682	Volume: 318.875
Hydrophobic surface: 462.935	Hydrophilic surface: 121.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.