MMsINC Database Search


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MMsINC code: MMs03207920

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O(C)c1ccccc1\C=N\C

InChI:

InChI=1/C9H11NO/c1-10-7-8-5-3-4-6-9(8)11-2/h3-7H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8083 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.53614	SlogP: 1.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0260157	Sterimol/B1: 2.37285	Sterimol/B2: 2.3809	Sterimol/B3: 4.38931
Sterimol/B4: 5.15	Sterimol/L: 10.966

Surface and Volume Properties
Accessible surface: 367.192	Positive charged surface: 290.843	Negative charged surface: 76.3498	Volume: 160.75
Hydrophobic surface: 345.183	Hydrophilic surface: 22.009

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.