MMsINC Database Search


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MMsINC code: MMs00706315

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C(/C=N\O)\c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.036 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.78548	SlogP: 2.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0140075	Sterimol/B1: 2.11929	Sterimol/B2: 2.73619	Sterimol/B3: 3.02099
Sterimol/B4: 7.58907	Sterimol/L: 17.862

Surface and Volume Properties
Accessible surface: 587.168	Positive charged surface: 390.751	Negative charged surface: 196.418	Volume: 305.125
Hydrophobic surface: 431.655	Hydrophilic surface: 155.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.