MMsINC Database Search


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MMsINC code: MMs00457732

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1ccccc1N\N=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-12-9-5-4-8-11(12)15-16-13(14(18)19)10-6-2-1-3-7-10/h1-9,15,17H,(H,18,19)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9094 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.9396	SlogP: 2.293	Reactive groups: 0

Topological Properties
Globularity: 0.0110512	Sterimol/B1: 2.44955	Sterimol/B2: 3.26729	Sterimol/B3: 3.26783
Sterimol/B4: 6.58682	Sterimol/L: 14.3868

Surface and Volume Properties
Accessible surface: 480.169	Positive charged surface: 249.223	Negative charged surface: 230.947	Volume: 237.5
Hydrophobic surface: 336.619	Hydrophilic surface: 143.55

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00457734
AURORAFEINCHEMIE-ZINC03896215