MMsINC Database Search


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MMsINC code: MMs01515330

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C15H19N3O4/c1-15(2,3)22-14(19)18-17-10-11-5-6-12(21-8-7-16)13(9-11)20-4/h5-6,9-10H,8H2,1-4H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.856 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -3.30683	SlogP: 2.45618	Reactive groups: 0

Topological Properties
Globularity: 0.0301103	Sterimol/B1: 2.37492	Sterimol/B2: 4.80664	Sterimol/B3: 4.87431
Sterimol/B4: 5.86851	Sterimol/L: 16.9475

Surface and Volume Properties
Accessible surface: 595.939	Positive charged surface: 407.062	Negative charged surface: 188.877	Volume: 290.625
Hydrophobic surface: 349.626	Hydrophilic surface: 246.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.