MMsINC Database Search


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MMsINC code: MMs03346114

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1c(O)cc(cc1O)C(=O)N\N=C\Cc1ccccc1

InChI:

InChI=1/C15H14N2O4/c18-12-8-11(9-13(19)14(12)20)15(21)17-16-7-6-10-4-2-1-3-5-10/h1-5,7-9,18-20H,6H2,(H,17,21)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.068 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.51377	SlogP: 1.76167	Reactive groups: 0

Topological Properties
Globularity: 0.051599	Sterimol/B1: 2.6883	Sterimol/B2: 3.93835	Sterimol/B3: 4.70773
Sterimol/B4: 5.25096	Sterimol/L: 16.6593

Surface and Volume Properties
Accessible surface: 542.811	Positive charged surface: 325.623	Negative charged surface: 217.188	Volume: 265.375
Hydrophobic surface: 327.165	Hydrophilic surface: 215.646

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.