MMsINC Database Search


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MMsINC code: MMs03288827

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1cccnc1)C(CC)(C)C

InChI:

InChI=1/C11H16N2O/c1-4-11(2,3)10(14)13-9-6-5-7-12-8-9/h5-8H,4H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2519 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.45672	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0887483	Sterimol/B1: 2.96386	Sterimol/B2: 2.97805	Sterimol/B3: 3.94474
Sterimol/B4: 4.57756	Sterimol/L: 13.3626

Surface and Volume Properties
Accessible surface: 409.287	Positive charged surface: 287.828	Negative charged surface: 121.459	Volume: 203.875
Hydrophobic surface: 313.599	Hydrophilic surface: 95.688

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.