MMsINC Database Search


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MMsINC code: MMs00715688

Type: Neutral
Formula: C₂₂H₁₃N₃O₅

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C22H13N3O5/c23-12-17-5-10-21(11-18(17)13-24)30-20-8-3-16(4-9-20)22(26)29-14-15-1-6-19(7-2-15)25(27)28/h1-11H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.254 kcal/mol

Physical Properties
Molecular Weight: 399.362 g/mol	logS: -6.80931	SlogP: 4.75387	Reactive groups: 0

Topological Properties
Globularity: 0.0505337	Sterimol/B1: 2.46643	Sterimol/B2: 3.97334	Sterimol/B3: 4.09744
Sterimol/B4: 5.91848	Sterimol/L: 22.0543

Surface and Volume Properties
Accessible surface: 677.533	Positive charged surface: 310.072	Negative charged surface: 367.461	Volume: 357.5
Hydrophobic surface: 411.252	Hydrophilic surface: 266.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.