MMsINC Database Search


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MMsINC code: MMs03345776

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1c(O)cc(cc1O)C(=O)N\N=C\c1ccccc1

InChI:

InChI=1/C14H12N2O4/c17-11-6-10(7-12(18)13(11)19)14(20)16-15-8-9-4-2-1-3-5-9/h1-8,17-19H,(H,16,20)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9124 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -2.4523	SlogP: 1.5673	Reactive groups: 0

Topological Properties
Globularity: 0.00274349	Sterimol/B1: 2.097	Sterimol/B2: 2.38732	Sterimol/B3: 3.56195
Sterimol/B4: 4.74722	Sterimol/L: 17.0501

Surface and Volume Properties
Accessible surface: 512.395	Positive charged surface: 294.38	Negative charged surface: 218.014	Volume: 246.625
Hydrophobic surface: 295.397	Hydrophilic surface: 216.998

Pharmacophoric Properties
Hydrogen bond donors: 4	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.