MMsINC Database Search


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MMsINC code: MMs03950765

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OCc1ccncc1NC(=O)C(C)(C)C

InChI:

InChI=1/C11H16N2O2/c1-11(2,3)10(15)13-9-6-12-5-4-8(9)7-14/h4-6,14H,7H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5268 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -0.71252	SlogP: 1.8249	Reactive groups: 0

Topological Properties
Globularity: 0.0959167	Sterimol/B1: 2.62859	Sterimol/B2: 3.51204	Sterimol/B3: 4.12186
Sterimol/B4: 5.44023	Sterimol/L: 12.0908

Surface and Volume Properties
Accessible surface: 419.486	Positive charged surface: 303.203	Negative charged surface: 116.283	Volume: 209.875
Hydrophobic surface: 275.919	Hydrophilic surface: 143.567

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.