MMsINC Database Search


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MMsINC code: MMs02178610

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

Oc1cc(N=Nc2cc(O)ccc2)ccc1

InChI:

InChI=1/C12H10N2O2/c15-11-5-1-3-9(7-11)13-14-10-4-2-6-12(16)8-10/h1-8,15-16H/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.25 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.55378	SlogP: 3.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0990103	Sterimol/B1: 2.097	Sterimol/B2: 2.68264	Sterimol/B3: 4.39731
Sterimol/B4: 5.15887	Sterimol/L: 13.0734

Surface and Volume Properties
Accessible surface: 404.523	Positive charged surface: 215.363	Negative charged surface: 189.161	Volume: 196.625
Hydrophobic surface: 301.245	Hydrophilic surface: 103.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.