MMsINC Database Search


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MMsINC code: MMs00422790

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(NCCCNC(=O)CC)c1ccc(nc1)C

InChI:

InChI=1/C13H19N3O2/c1-3-12(17)14-7-4-8-15-13(18)11-6-5-10(2)16-9-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3361 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.16973	SlogP: 1.03612	Reactive groups: 0

Topological Properties
Globularity: 0.0104114	Sterimol/B1: 2.37592	Sterimol/B2: 2.51064	Sterimol/B3: 3.49982
Sterimol/B4: 4.52931	Sterimol/L: 19.249

Surface and Volume Properties
Accessible surface: 528.554	Positive charged surface: 378.525	Negative charged surface: 150.028	Volume: 252.125
Hydrophobic surface: 405.27	Hydrophilic surface: 123.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.