MMsINC Database Search


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MMsINC code: MMs00454111

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1N2CCCc3c2c(ccc3)C(N)=C1

InChI:

InChI=1/C12H12N2O/c13-10-7-11(15)14-6-2-4-8-3-1-5-9(10)12(8)14/h1,3,5,7H,2,4,6,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1548 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.25175	SlogP: 1.27897	Reactive groups: 0

Topological Properties
Globularity: 0.0435949	Sterimol/B1: 2.51968	Sterimol/B2: 2.72469	Sterimol/B3: 3.05394
Sterimol/B4: 7.8749	Sterimol/L: 10.853

Surface and Volume Properties
Accessible surface: 379.135	Positive charged surface: 249.708	Negative charged surface: 129.427	Volume: 190.75
Hydrophobic surface: 286.079	Hydrophilic surface: 93.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.