MMsINC Database Search


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MMsINC code: MMs02799226

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

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

InChI:

InChI=1/C12H17N3O2/c1-4-5-12(17)15-11-6-8(2)10(7-13-11)14-9(3)16/h6-7H,4-5H2,1-3H3,(H,14,16)(H,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7161 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.73436	SlogP: 2.08702	Reactive groups: 0

Topological Properties
Globularity: 0.0172225	Sterimol/B1: 2.47042	Sterimol/B2: 2.67851	Sterimol/B3: 3.57449
Sterimol/B4: 5.41498	Sterimol/L: 16.0548

Surface and Volume Properties
Accessible surface: 486.704	Positive charged surface: 341.21	Negative charged surface: 145.494	Volume: 235.625
Hydrophobic surface: 360.397	Hydrophilic surface: 126.307

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.