MMsINC Database Search


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MMsINC code: MMs00018121

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5611 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.91573	SlogP: 3.8076	Reactive groups: 0

Topological Properties
Globularity: 0.00204364	Sterimol/B1: 2.097	Sterimol/B2: 2.24916	Sterimol/B3: 3.66663
Sterimol/B4: 4.03026	Sterimol/L: 14.6479

Surface and Volume Properties
Accessible surface: 426.525	Positive charged surface: 226.435	Negative charged surface: 200.09	Volume: 196.625
Hydrophobic surface: 375.013	Hydrophilic surface: 51.512

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.