MMsINC Database Search


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MMsINC code: MMs03524708

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1cc(O)ccc1N=Nc1ccccc1C

InChI:

InChI=1/C13H12N2O2/c1-9-4-2-3-5-11(9)14-15-12-7-6-10(16)8-13(12)17/h2-8,16-17H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7944 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.71425	SlogP: 3.82162	Reactive groups: 0

Topological Properties
Globularity: 0.00859493	Sterimol/B1: 2.0353	Sterimol/B2: 2.1218	Sterimol/B3: 2.49611
Sterimol/B4: 6.69226	Sterimol/L: 14.5088

Surface and Volume Properties
Accessible surface: 454.819	Positive charged surface: 259.573	Negative charged surface: 195.246	Volume: 218.75
Hydrophobic surface: 358.232	Hydrophilic surface: 96.587

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.