MMsINC Database Search


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MMsINC code: MMs00136038

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

o1nc(nc1-c1ccc(OC)cc1OC)-c1cccnc1

InChI:

InChI=1/C15H13N3O3/c1-19-11-5-6-12(13(8-11)20-2)15-17-14(18-21-15)10-4-3-7-16-9-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2338 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.88019	SlogP: 2.8158	Reactive groups: 0

Topological Properties
Globularity: 0.00553481	Sterimol/B1: 1.969	Sterimol/B2: 2.37658	Sterimol/B3: 2.37748
Sterimol/B4: 8.10406	Sterimol/L: 16.9198

Surface and Volume Properties
Accessible surface: 520.593	Positive charged surface: 379.733	Negative charged surface: 140.859	Volume: 263
Hydrophobic surface: 442.047	Hydrophilic surface: 78.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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.