MMsINC Database Search


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MMsINC code: MMs03286500

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

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

InChI:

InChI=1/C11H16N2O/c1-11(2,3)7-10(14)13-9-5-4-6-12-8-9/h4-6,8H,7H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9253 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.08362	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0879185	Sterimol/B1: 2.10373	Sterimol/B2: 3.32913	Sterimol/B3: 4.41615
Sterimol/B4: 4.87023	Sterimol/L: 13.4242

Surface and Volume Properties
Accessible surface: 415.021	Positive charged surface: 302.416	Negative charged surface: 112.605	Volume: 201.625
Hydrophobic surface: 316.907	Hydrophilic surface: 98.114

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.