MMsINC Database Search


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MMsINC code: MMs01124103

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-12-8-9-15(13(2)10-12)11-17-18-16(19)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6472 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.48599	SlogP: 3.06734	Reactive groups: 0

Topological Properties
Globularity: 0.00500128	Sterimol/B1: 2.32383	Sterimol/B2: 2.50721	Sterimol/B3: 3.86951
Sterimol/B4: 4.48619	Sterimol/L: 17.476

Surface and Volume Properties
Accessible surface: 508.7	Positive charged surface: 303.17	Negative charged surface: 205.53	Volume: 262
Hydrophobic surface: 443.902	Hydrophilic surface: 64.798

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.