MMsINC Database Search


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MMsINC code: MMs00136028

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

o1nc(nc1-c1ccc(OC)cc1OC)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.842 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.84899	SlogP: 2.8158	Reactive groups: 0

Topological Properties
Globularity: 0.00536216	Sterimol/B1: 2.13904	Sterimol/B2: 2.37559	Sterimol/B3: 2.37674
Sterimol/B4: 8.15575	Sterimol/L: 16.9221

Surface and Volume Properties
Accessible surface: 524.141	Positive charged surface: 366.186	Negative charged surface: 157.954	Volume: 261.25
Hydrophobic surface: 438.12	Hydrophilic surface: 86.021

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.