MMsINC Database Search


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MMsINC code: MMs02915174

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

Oc1c(O)cc(cc1O)C(=O)N\N=C\c1cc(O)ccc1

InChI:

InChI=1/C14H12N2O5/c17-10-3-1-2-8(4-10)7-15-16-14(21)9-5-11(18)13(20)12(19)6-9/h1-7,17-20H,(H,16,21)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6791 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -2.09035	SlogP: 1.2729	Reactive groups: 0

Topological Properties
Globularity: 0.00362194	Sterimol/B1: 2.097	Sterimol/B2: 2.34658	Sterimol/B3: 2.5329
Sterimol/B4: 5.99661	Sterimol/L: 17.0114

Surface and Volume Properties
Accessible surface: 522.935	Positive charged surface: 308.278	Negative charged surface: 214.657	Volume: 251.375
Hydrophobic surface: 254.029	Hydrophilic surface: 268.906

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.