MMsINC Database Search


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MMsINC code: MMs00602714

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1c(cccc1O)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C14H12N2O4/c17-11-6-4-9(5-7-11)14(20)16-15-8-10-2-1-3-12(18)13(10)19/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)=96.3985 kcal/mol

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

Topological Properties
Globularity: 0.00284072	Sterimol/B1: 2.23982	Sterimol/B2: 2.31376	Sterimol/B3: 2.80996
Sterimol/B4: 5.41382	Sterimol/L: 17.0944

Surface and Volume Properties
Accessible surface: 501.076	Positive charged surface: 297.599	Negative charged surface: 203.477	Volume: 245.5
Hydrophobic surface: 300.839	Hydrophilic surface: 200.237

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.