MMsINC Database Search


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MMsINC code: MMs01649654

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(O\N=C(/N)\c1cccnc1)=O

InChI:

InChI=1/C17H17N3O4/c1-22-14-7-5-12(10-15(14)23-2)6-8-16(21)24-20-17(18)13-4-3-9-19-11-13/h3-11H,1-2H3,(H2,18,20)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.607 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.27667	SlogP: 1.9757	Reactive groups: 0

Topological Properties
Globularity: 0.00282822	Sterimol/B1: 1.969	Sterimol/B2: 2.37375	Sterimol/B3: 2.38245
Sterimol/B4: 7.58895	Sterimol/L: 20.0047

Surface and Volume Properties
Accessible surface: 609.926	Positive charged surface: 426.508	Negative charged surface: 183.417	Volume: 306.875
Hydrophobic surface: 470.941	Hydrophilic surface: 138.985

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.