MMsINC Database Search


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MMsINC code: MMs01935010

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

o1c2c(nc(nc2N(CCO)CCO)C)c2c1cccc2

InChI:

InChI=1/C15H17N3O3/c1-10-16-13-11-4-2-3-5-12(11)21-14(13)15(17-10)18(6-8-19)7-9-20/h2-5,19-20H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.488 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.37443	SlogP: 1.47542	Reactive groups: 0

Topological Properties
Globularity: 0.129201	Sterimol/B1: 2.08407	Sterimol/B2: 3.76546	Sterimol/B3: 4.48385
Sterimol/B4: 8.61805	Sterimol/L: 14.3392

Surface and Volume Properties
Accessible surface: 514.137	Positive charged surface: 373.129	Negative charged surface: 135.875	Volume: 269.75
Hydrophobic surface: 378.799	Hydrophilic surface: 135.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.