MMsINC Database Search


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MMsINC code: MMs01871982

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(C(C)C)c1ncccc1

InChI:

InChI=1/C9H11NO/c1-7(2)9(11)8-5-3-4-6-10-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4712 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -0.99547	SlogP: 1.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0941197	Sterimol/B1: 2.37798	Sterimol/B2: 3.1867	Sterimol/B3: 3.98955
Sterimol/B4: 4.40491	Sterimol/L: 11.1344

Surface and Volume Properties
Accessible surface: 353.867	Positive charged surface: 230.906	Negative charged surface: 122.961	Volume: 158.375
Hydrophobic surface: 275.776	Hydrophilic surface: 78.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.