MMsINC Database Search


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MMsINC code: MMs01205461

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

o1cccc1-c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C15H15N3O2/c1-19-10-8-16-14-11-5-2-3-6-12(11)17-15(18-14)13-7-4-9-20-13/h2-7,9H,8,10H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5622 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -4.63789	SlogP: 2.9481	Reactive groups: 0

Topological Properties
Globularity: 0.0228049	Sterimol/B1: 2.42309	Sterimol/B2: 3.51262	Sterimol/B3: 4.75954
Sterimol/B4: 7.98293	Sterimol/L: 14.9323

Surface and Volume Properties
Accessible surface: 524.083	Positive charged surface: 348.705	Negative charged surface: 170.78	Volume: 258.875
Hydrophobic surface: 460.729	Hydrophilic surface: 63.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.