MMsINC Database Search


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MMsINC code: MMs02818672

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(Nc1c2nccc(c2ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6008 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.65679	SlogP: 2.50162	Reactive groups: 0

Topological Properties
Globularity: 0.0173675	Sterimol/B1: 2.34878	Sterimol/B2: 2.52468	Sterimol/B3: 4.57263
Sterimol/B4: 5.33201	Sterimol/L: 13.0383

Surface and Volume Properties
Accessible surface: 406.315	Positive charged surface: 257.155	Negative charged surface: 144.399	Volume: 196.875
Hydrophobic surface: 344.312	Hydrophilic surface: 62.003

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.