MMsINC Database Search


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MMsINC code: MMs02347771

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(C)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C12H11NO/c1-8-7-10-5-3-4-6-11(10)13-12(8)9(2)14/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3369 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.59908	SlogP: 2.74582	Reactive groups: 0

Topological Properties
Globularity: 0.0187334	Sterimol/B1: 2.42575	Sterimol/B2: 2.49131	Sterimol/B3: 2.50484
Sterimol/B4: 6.4077	Sterimol/L: 11.7285

Surface and Volume Properties
Accessible surface: 387.733	Positive charged surface: 225.204	Negative charged surface: 157.396	Volume: 186
Hydrophobic surface: 341.425	Hydrophilic surface: 46.308

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.