MMsINC Database Search


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MMsINC code: MMs03731033

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)COc1ccccc1C(CC)C

InChI:

InChI=1/C17H19N3O5/c1-3-12(2)14-6-4-5-7-15(14)24-11-16(21)19-18-10-13-8-9-17(25-13)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21)/b18-10-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.977 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -6.17416	SlogP: 3.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0307202	Sterimol/B1: 2.60136	Sterimol/B2: 2.63987	Sterimol/B3: 4.55281
Sterimol/B4: 8.10416	Sterimol/L: 16.7348

Surface and Volume Properties
Accessible surface: 612.396	Positive charged surface: 341.471	Negative charged surface: 270.925	Volume: 318.25
Hydrophobic surface: 385.532	Hydrophilic surface: 226.864

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