MMsINC Database Search


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MMsINC code: MMs02911486

Type: Neutral
Formula: C₁₇H₁₈N₃O₄+

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=N\NC(=O)C[n+]1ccccc1

InChI:

InChI=1/C17H17N3O4/c1-13(21)24-15-7-6-14(10-16(15)23-2)11-18-19-17(22)12-20-8-4-3-5-9-20/h3-11H,12H2,1-2H3/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.046 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -2.57997	SlogP: 1.3247	Reactive groups: 0

Topological Properties
Globularity: 0.02954	Sterimol/B1: 2.5453	Sterimol/B2: 3.42735	Sterimol/B3: 3.88093
Sterimol/B4: 7.29876	Sterimol/L: 19.1541

Surface and Volume Properties
Accessible surface: 625.275	Positive charged surface: 430.924	Negative charged surface: 194.351	Volume: 313.25
Hydrophobic surface: 471.501	Hydrophilic surface: 153.774

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