MMsINC Database Search


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MMsINC code: MMs03524372

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

Oc1ccc(cc1N=Nc1cc(ccc1)C)C

InChI:

InChI=1/C14H14N2O/c1-10-4-3-5-12(8-10)15-16-13-9-11(2)6-7-14(13)17/h3-9,17H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3907 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.86357	SlogP: 4.42444	Reactive groups: 0

Topological Properties
Globularity: 0.00888743	Sterimol/B1: 2.06987	Sterimol/B2: 2.52075	Sterimol/B3: 2.78455
Sterimol/B4: 6.44398	Sterimol/L: 14.4596

Surface and Volume Properties
Accessible surface: 477.494	Positive charged surface: 279.655	Negative charged surface: 197.839	Volume: 231.125
Hydrophobic surface: 432.201	Hydrophilic surface: 45.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.