MMsINC Database Search


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MMsINC code: MMs02335943

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O(C(=O)CCc1ccc(N=NN(C)C)cc1)CC

InChI:

InChI=1/C13H19N3O2/c1-4-18-13(17)10-7-11-5-8-12(9-6-11)14-15-16(2)3/h5-6,8-9H,4,7,10H2,1-3H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9591 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.87902	SlogP: 2.74257	Reactive groups: 1

Topological Properties
Globularity: 0.0385237	Sterimol/B1: 2.33781	Sterimol/B2: 3.15463	Sterimol/B3: 4.79721
Sterimol/B4: 4.85544	Sterimol/L: 18.682

Surface and Volume Properties
Accessible surface: 542.145	Positive charged surface: 403.38	Negative charged surface: 138.766	Volume: 258.875
Hydrophobic surface: 478.127	Hydrophilic surface: 64.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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.