MMsINC Database Search


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MMsINC code: MMs01672417

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

o1nc(C)c(CN2C(=O)C3(NC2=O)CCOc2c3cccc2)c1C

InChI:

InChI=1/C17H17N3O4/c1-10-12(11(2)24-19-10)9-20-15(21)17(18-16(20)22)7-8-23-14-6-4-3-5-13(14)17/h3-6H,7-9H2,1-2H3,(H,18,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.863 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.24441	SlogP: 2.59914	Reactive groups: 0

Topological Properties
Globularity: 0.302906	Sterimol/B1: 2.24041	Sterimol/B2: 4.68855	Sterimol/B3: 5.07463
Sterimol/B4: 6.82264	Sterimol/L: 12.931

Surface and Volume Properties
Accessible surface: 508.166	Positive charged surface: 307.174	Negative charged surface: 200.993	Volume: 295
Hydrophobic surface: 402.357	Hydrophilic surface: 105.809

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.