MMsINC Database Search


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MMsINC code: MMs02799221

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)CC)cc1)CCC

InChI:

InChI=1/C12H17N3O2/c1-3-5-12(17)15-10-7-6-9(8-13-10)14-11(16)4-2/h6-8H,3-5H2,1-2H3,(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)=44.1039 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.77566	SlogP: 2.1687	Reactive groups: 0

Topological Properties
Globularity: 0.021543	Sterimol/B1: 2.8537	Sterimol/B2: 3.05842	Sterimol/B3: 3.50296
Sterimol/B4: 4.26316	Sterimol/L: 17.9409

Surface and Volume Properties
Accessible surface: 494.861	Positive charged surface: 365.782	Negative charged surface: 129.079	Volume: 234.375
Hydrophobic surface: 346.033	Hydrophilic surface: 148.828

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.