MMsINC Database Search


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MMsINC code: MMs03885134

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C\C=C\1/N(c2c(C=C/1)cccc2)C

InChI:

InChI=1/C12H11NO/c1-13-11(8-9-14)7-6-10-4-2-3-5-12(10)13/h2-9H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6301 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.54443	SlogP: 2.2324	Reactive groups: 1

Topological Properties
Globularity: 0.00971063	Sterimol/B1: 2.02592	Sterimol/B2: 2.10598	Sterimol/B3: 2.51356
Sterimol/B4: 6.73976	Sterimol/L: 12.7432

Surface and Volume Properties
Accessible surface: 377.119	Positive charged surface: 224.422	Negative charged surface: 152.697	Volume: 188.875
Hydrophobic surface: 310.039	Hydrophilic surface: 67.08

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.