MMsINC Database Search


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MMsINC code: MMs01515285

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(CC#N)c1ccc(cc1OC)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H15N3O4/c1-23-16-10-12(2-7-15(16)24-9-8-18)11-19-20-17(22)13-3-5-14(21)6-4-13/h2-7,10-11,21H,9H2,1H3,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.893 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.65433	SlogP: 2.06708	Reactive groups: 0

Topological Properties
Globularity: 0.00402476	Sterimol/B1: 2.1638	Sterimol/B2: 2.38141	Sterimol/B3: 2.39924
Sterimol/B4: 7.6243	Sterimol/L: 20.7209

Surface and Volume Properties
Accessible surface: 610.358	Positive charged surface: 379.903	Negative charged surface: 230.455	Volume: 303
Hydrophobic surface: 370.578	Hydrophilic surface: 239.78

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.