MMsINC Database Search


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MMsINC code: MMs01984886

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O1CCn2c(ncc2-c2ccccc2)C1

InChI:

InChI=1/C12H12N2O/c1-2-4-10(5-3-1)11-8-13-12-9-15-7-6-14(11)12/h1-5,8H,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.203 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.37515	SlogP: 2.6131	Reactive groups: 0

Topological Properties
Globularity: 0.032346	Sterimol/B1: 2.50602	Sterimol/B2: 2.88554	Sterimol/B3: 3.38178
Sterimol/B4: 5.22069	Sterimol/L: 12.0928

Surface and Volume Properties
Accessible surface: 390.481	Positive charged surface: 270.23	Negative charged surface: 120.251	Volume: 198.25
Hydrophobic surface: 336.371	Hydrophilic surface: 54.11

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.