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MMsINC code: MMs02050940

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O(C)c1c(C(O)=O)c(ccc1OC)\C=N\Nc1ncnc2c1cccc2

InChI:

InChI=1/C18H16N4O4/c1-25-14-8-7-11(15(18(23)24)16(14)26-2)9-21-22-17-12-5-3-4-6-13(12)19-10-20-17/h3-10H,1-2H3,(H,23,24)(H,19,20,22)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.895 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -4.13787	SlogP: 2.7912	Reactive groups: 0

Topological Properties
Globularity: 0.0119743	Sterimol/B1: 2.88964	Sterimol/B2: 3.03044	Sterimol/B3: 3.40804
Sterimol/B4: 6.33943	Sterimol/L: 18.7358

Surface and Volume Properties
Accessible surface: 588.585	Positive charged surface: 406.095	Negative charged surface: 176.955	Volume: 319.5
Hydrophobic surface: 424.996	Hydrophilic surface: 163.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02050941
IFLAB-ZINC04387667