MMsINC Database Search


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MMsINC code: MMs00123977

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19N3O5/c1-17(2,3)12-4-6-13(7-5-12)24-11-15(21)19-18-10-14-8-9-16(25-14)20(22)23/h4-10H,11H2,1-3H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.413 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -6.48761	SlogP: 3.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0147189	Sterimol/B1: 2.37508	Sterimol/B2: 4.31488	Sterimol/B3: 4.56595
Sterimol/B4: 4.87416	Sterimol/L: 21.3432

Surface and Volume Properties
Accessible surface: 637.553	Positive charged surface: 348.58	Negative charged surface: 288.972	Volume: 318.5
Hydrophobic surface: 370.839	Hydrophilic surface: 266.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.