MMsINC Database Search


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MMsINC code: MMs03228734

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

Oc1c2ncccc2ccc1CC=C

InChI:

InChI=1/C12H11NO/c1-2-4-10-7-6-9-5-3-8-13-11(9)12(10)14/h2-3,5-8,14H,1,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7361 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.76963	SlogP: 2.66887	Reactive groups: 0

Topological Properties
Globularity: 0.066371	Sterimol/B1: 2.43218	Sterimol/B2: 3.67376	Sterimol/B3: 4.07983
Sterimol/B4: 4.21359	Sterimol/L: 12.7344

Surface and Volume Properties
Accessible surface: 391.828	Positive charged surface: 247.267	Negative charged surface: 139.556	Volume: 189.125
Hydrophobic surface: 285.636	Hydrophilic surface: 106.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.