MMsINC Database Search


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MMsINC code: MMs00826495

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(O\N=C(/N)\c1cccnc1)=O

InChI:

InChI=1/C17H19N3O4/c1-3-22-14-8-7-12(10-15(14)23-4-2)17(21)24-20-16(18)13-6-5-9-19-11-13/h5-11H,3-4H2,1-2H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.132 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.42527	SlogP: 2.3563	Reactive groups: 0

Topological Properties
Globularity: 0.00640369	Sterimol/B1: 2.37674	Sterimol/B2: 2.3806	Sterimol/B3: 2.56298
Sterimol/B4: 9.18125	Sterimol/L: 18.5138

Surface and Volume Properties
Accessible surface: 620.512	Positive charged surface: 430.824	Negative charged surface: 189.688	Volume: 316
Hydrophobic surface: 445.608	Hydrophilic surface: 174.904

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.