MMsINC Database Search


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MMsINC code: MMs00000052

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=Cc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8712 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.17168	SlogP: 2.30164	Reactive groups: 1

Topological Properties
Globularity: 0.0527746	Sterimol/B1: 2.29703	Sterimol/B2: 2.39605	Sterimol/B3: 3.01974
Sterimol/B4: 6.06951	Sterimol/L: 12.8474

Surface and Volume Properties
Accessible surface: 408.428	Positive charged surface: 234.055	Negative charged surface: 174.373	Volume: 201
Hydrophobic surface: 336.349	Hydrophilic surface: 72.079

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.