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MMsINC code: MMs00689397

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(NC(C)(C)C)c1cc(N)cc(N)c1

InChI:

InChI=1/C11H17N3O/c1-11(2,3)14-10(15)7-4-8(12)6-9(13)5-7/h4-6H,12-13H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7844 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -1.9544	SlogP: 1.3793	Reactive groups: 0

Topological Properties
Globularity: 0.0643894	Sterimol/B1: 2.37497	Sterimol/B2: 3.47399	Sterimol/B3: 4.87426
Sterimol/B4: 5.48117	Sterimol/L: 12.6633

Surface and Volume Properties
Accessible surface: 432.249	Positive charged surface: 293.728	Negative charged surface: 138.521	Volume: 213.5
Hydrophobic surface: 234.4	Hydrophilic surface: 197.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.