MMsINC Database Search


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MMsINC code: MMs03351019

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\Nc1ncccc1

InChI:

InChI=1/C15H17N3O3/c1-19-12-8-7-11(14(20-2)15(12)21-3)10-17-18-13-6-4-5-9-16-13/h4-10H,1-3H3,(H,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.803 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.21117	SlogP: 2.5534	Reactive groups: 0

Topological Properties
Globularity: 0.0331488	Sterimol/B1: 3.18585	Sterimol/B2: 3.31988	Sterimol/B3: 4.03837
Sterimol/B4: 5.89575	Sterimol/L: 16.9814

Surface and Volume Properties
Accessible surface: 531.983	Positive charged surface: 423.777	Negative charged surface: 108.207	Volume: 279.625
Hydrophobic surface: 465.687	Hydrophilic surface: 66.296

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.