MMsINC Database Search


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MMsINC code: MMs03384078

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

Oc1ccc(N=Nc2ccccc2C)cc1C

InChI:

InChI=1/C14H14N2O/c1-10-5-3-4-6-13(10)16-15-12-7-8-14(17)11(2)9-12/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)=58.7521 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.23667	SlogP: 4.42444	Reactive groups: 0

Topological Properties
Globularity: 0.00905301	Sterimol/B1: 2.15082	Sterimol/B2: 2.16181	Sterimol/B3: 2.50593
Sterimol/B4: 6.77253	Sterimol/L: 14.5054

Surface and Volume Properties
Accessible surface: 469.196	Positive charged surface: 271.407	Negative charged surface: 197.789	Volume: 231.625
Hydrophobic surface: 426.144	Hydrophilic surface: 43.052

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.