MMsINC Database Search


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MMsINC code: MMs02799222

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)CC)c(c1)C)CCC

InChI:

InChI=1/C13H19N3O2/c1-4-6-13(18)16-11-7-9(3)10(8-14-11)15-12(17)5-2/h7-8H,4-6H2,1-3H3,(H,15,17)(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7418 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.93613	SlogP: 2.47712	Reactive groups: 0

Topological Properties
Globularity: 0.018942	Sterimol/B1: 2.65726	Sterimol/B2: 2.95637	Sterimol/B3: 3.50906
Sterimol/B4: 6.31049	Sterimol/L: 16.9577

Surface and Volume Properties
Accessible surface: 513.59	Positive charged surface: 374.109	Negative charged surface: 139.481	Volume: 252
Hydrophobic surface: 373.467	Hydrophilic surface: 140.123

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.