MMsINC Database Search


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MMsINC code: MMs01474445

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)NC(C)C)=O)c1C

InChI:

InChI=1/C17H19N3O5/c1-10(2)18-17(23)19-13(21)9-24-16(22)14-11(3)25-20-15(14)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7736 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -4.17705	SlogP: 2.04102	Reactive groups: 0

Topological Properties
Globularity: 0.0346861	Sterimol/B1: 2.24276	Sterimol/B2: 3.02542	Sterimol/B3: 3.86668
Sterimol/B4: 10.307	Sterimol/L: 17.3925

Surface and Volume Properties
Accessible surface: 625.515	Positive charged surface: 358.589	Negative charged surface: 266.926	Volume: 318.25
Hydrophobic surface: 428.081	Hydrophilic surface: 197.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.