MMsINC Database Search


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MMsINC code: MMs01295923

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

Oc1cc(ccc1\C=N\Cc1ccncc1)C

InChI:

InChI=1/C14H14N2O/c1-11-2-3-13(14(17)8-11)10-16-9-12-4-6-15-7-5-12/h2-8,10,17H,9H2,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2308 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.10749	SlogP: 2.98112	Reactive groups: 0

Topological Properties
Globularity: 0.0803441	Sterimol/B1: 3.17591	Sterimol/B2: 3.51401	Sterimol/B3: 4.41952
Sterimol/B4: 4.80775	Sterimol/L: 14.2675

Surface and Volume Properties
Accessible surface: 473.774	Positive charged surface: 334.374	Negative charged surface: 139.4	Volume: 232.625
Hydrophobic surface: 397.389	Hydrophilic surface: 76.385

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.