MMsINC Database Search


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MMsINC code: MMs01074788

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(c1ccc(cc1)CC)c1nc(nc(c1)C)N

InChI:

InChI=1/C13H15N3O/c1-3-10-4-6-11(7-5-10)17-12-8-9(2)15-13(14)16-12/h4-8H,3H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95327 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -4.00686	SlogP: 2.72189	Reactive groups: 0

Topological Properties
Globularity: 0.0607416	Sterimol/B1: 3.02889	Sterimol/B2: 3.34973	Sterimol/B3: 3.95252
Sterimol/B4: 5.09373	Sterimol/L: 15.6476

Surface and Volume Properties
Accessible surface: 480.3	Positive charged surface: 324.215	Negative charged surface: 156.084	Volume: 229.625
Hydrophobic surface: 357.445	Hydrophilic surface: 122.855

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.