MMsINC Database Search


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MMsINC code: MMs02125284

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C1N(C=C(C=C1)C)c1ccccc1

InChI:

InChI=1/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.375 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.42516	SlogP: 2.4932	Reactive groups: 0

Topological Properties
Globularity: 0.132204	Sterimol/B1: 2.09393	Sterimol/B2: 3.62086	Sterimol/B3: 3.62575
Sterimol/B4: 6.01343	Sterimol/L: 12.3281

Surface and Volume Properties
Accessible surface: 396.932	Positive charged surface: 219.852	Negative charged surface: 177.08	Volume: 191
Hydrophobic surface: 360.663	Hydrophilic surface: 36.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.