MMsINC Database Search


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MMsINC code: MMs02493628

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)ccc2N=Nc1ccccc1

InChI:

InChI=1/C21H14N2O3/c24-17-12-11-16(23-22-15-9-5-2-6-10-15)21-20(17)18(25)13-19(26-21)14-7-3-1-4-8-14/h1-13,24H/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.227 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -6.07934	SlogP: 5.4238	Reactive groups: 1

Topological Properties
Globularity: 0.00133025	Sterimol/B1: 2.09885	Sterimol/B2: 2.21069	Sterimol/B3: 2.50605
Sterimol/B4: 10.7476	Sterimol/L: 15.8271

Surface and Volume Properties
Accessible surface: 588.328	Positive charged surface: 298.806	Negative charged surface: 289.522	Volume: 320.875
Hydrophobic surface: 509.257	Hydrophilic surface: 79.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.