MMsINC Database Search


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MMsINC code: MMs02235332

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccccc1\C=N\c1cc(O)ccc1

InChI:

InChI=1/C13H11NO2/c15-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)16/h1-9,15-16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9975 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.58572	SlogP: 2.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0441363	Sterimol/B1: 2.48626	Sterimol/B2: 2.81805	Sterimol/B3: 3.52026
Sterimol/B4: 4.68201	Sterimol/L: 14.1696

Surface and Volume Properties
Accessible surface: 438.8	Positive charged surface: 262.378	Negative charged surface: 176.423	Volume: 208.375
Hydrophobic surface: 335.708	Hydrophilic surface: 103.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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.