MMsINC Database Search


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MMsINC code: MMs00557137

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(CC)c1ccc(N=Nc2cc(C=O)c(O)cc2)cc1

InChI:

InChI=1/C15H14N2O3/c1-2-20-14-6-3-12(4-7-14)16-17-13-5-8-15(19)11(9-13)10-18/h3-10,19H,2H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0315 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.29943	SlogP: 4.0188	Reactive groups: 1

Topological Properties
Globularity: 0.0053185	Sterimol/B1: 2.37533	Sterimol/B2: 2.38895	Sterimol/B3: 4.25595
Sterimol/B4: 5.22743	Sterimol/L: 17.5062

Surface and Volume Properties
Accessible surface: 528.484	Positive charged surface: 320.828	Negative charged surface: 207.655	Volume: 258
Hydrophobic surface: 392.331	Hydrophilic surface: 136.153

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.