MMsINC Database Search


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MMsINC code: MMs01790169

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(N(C)C)N1CCCCC1c1cccnc1

InChI:

InChI=1/C13H19N3O/c1-15(2)13(17)16-9-4-3-7-12(16)11-6-5-8-14-10-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.079 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -0.65626	SlogP: 2.3857	Reactive groups: 0

Topological Properties
Globularity: 0.184852	Sterimol/B1: 2.11193	Sterimol/B2: 2.7481	Sterimol/B3: 4.36838
Sterimol/B4: 8.69265	Sterimol/L: 11.3944

Surface and Volume Properties
Accessible surface: 449.64	Positive charged surface: 377.885	Negative charged surface: 71.7558	Volume: 236.75
Hydrophobic surface: 424.93	Hydrophilic surface: 24.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.