MMsINC Database Search


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MMsINC code: MMs00090014

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

o1cccc1-c1c(CC)c(nc(N)c1C#N)CCC

InChI:

InChI=1/C15H17N3O/c1-3-6-12-10(4-2)14(13-7-5-8-19-13)11(9-16)15(17)18-12/h5,7-8H,3-4,6H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8201 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -4.20971	SlogP: 3.31032	Reactive groups: 0

Topological Properties
Globularity: 0.115414	Sterimol/B1: 2.93121	Sterimol/B2: 4.00866	Sterimol/B3: 4.21059
Sterimol/B4: 6.69557	Sterimol/L: 13.4867

Surface and Volume Properties
Accessible surface: 486.87	Positive charged surface: 299.276	Negative charged surface: 187.594	Volume: 259.875
Hydrophobic surface: 301.559	Hydrophilic surface: 185.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.