MMsINC Database Search


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MMsINC code: MMs00493496

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1cc(ccc1)\C=N\c1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5493 kcal/mol

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

Topological Properties
Globularity: 0.0316372	Sterimol/B1: 2.2207	Sterimol/B2: 2.43193	Sterimol/B3: 3.4525
Sterimol/B4: 5.48303	Sterimol/L: 14.0904

Surface and Volume Properties
Accessible surface: 443.202	Positive charged surface: 261.11	Negative charged surface: 182.092	Volume: 210.125
Hydrophobic surface: 324	Hydrophilic surface: 119.202

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.