MMsINC Database Search


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MMsINC code: MMs00182036

Type: Neutral
Formula: C₂₃H₁₃N₃O₆

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)C(OCC(=O)c1cc([N+](=O)[O-])cc
c1)=O

InChI:

InChI=1/C23H13N3O6/c24-12-17-6-9-21(11-18(17)13-25)32-20-7-4-15(5-8-20)23(28)31-14-22(27)16-2-1-3-19(10-16)26(29)30/h1-11H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.801 kcal/mol

Physical Properties
Molecular Weight: 427.372 g/mol	logS: -7.14066	SlogP: 4.17017	Reactive groups: 0

Topological Properties
Globularity: 0.0238278	Sterimol/B1: 2.54136	Sterimol/B2: 3.82851	Sterimol/B3: 5.12065
Sterimol/B4: 6.48263	Sterimol/L: 23.7619

Surface and Volume Properties
Accessible surface: 698.994	Positive charged surface: 310.524	Negative charged surface: 388.47	Volume: 376.125
Hydrophobic surface: 402.459	Hydrophilic surface: 296.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.