MMsINC Database Search


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MMsINC code: MMs02375748

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)ccnc2\C=N\O

InChI:

InChI=1/C12H12N2O3/c1-16-11-5-8-3-4-13-10(7-14-15)9(8)6-12(11)17-2/h3-7,15H,1-2H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6616 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.07963	SlogP: 2.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0137592	Sterimol/B1: 2.37385	Sterimol/B2: 2.38449	Sterimol/B3: 5.33975
Sterimol/B4: 6.33655	Sterimol/L: 14.3589

Surface and Volume Properties
Accessible surface: 448.387	Positive charged surface: 328.888	Negative charged surface: 108.427	Volume: 216
Hydrophobic surface: 315.026	Hydrophilic surface: 133.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.