MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00599427

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccc(cc1)\C=N\c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3981 kcal/mol

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

Topological Properties
Globularity: 0.0236174	Sterimol/B1: 2.097	Sterimol/B2: 2.43425	Sterimol/B3: 3.18914
Sterimol/B4: 4.915	Sterimol/L: 15.3479

Surface and Volume Properties
Accessible surface: 447.656	Positive charged surface: 263.34	Negative charged surface: 184.316	Volume: 208.75
Hydrophobic surface: 329.06	Hydrophilic surface: 118.596

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.