MMsINC Database Search


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MMsINC code: MMs02500834

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1cccnc1\C=N/OCc1ccccc1

InChI:

InChI=1/C13H12N2O2/c16-13-7-4-8-14-12(13)9-15-17-10-11-5-2-1-3-6-11/h1-9,16H,10H2/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7533 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.91927	SlogP: 2.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0853098	Sterimol/B1: 3.59548	Sterimol/B2: 3.61287	Sterimol/B3: 3.68435
Sterimol/B4: 5.36397	Sterimol/L: 13.1818

Surface and Volume Properties
Accessible surface: 461.769	Positive charged surface: 304.755	Negative charged surface: 157.014	Volume: 224.875
Hydrophobic surface: 359.429	Hydrophilic surface: 102.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.