MMsINC Database Search


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MMsINC code: MMs03583270

Type: Neutral
Formula: C₂₁H₁₉N₅O₆

SMILES:

O(C(=O)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])Nc2ccc(cc2)C(OC)=O)cc
1)C

InChI:

InChI=1/C21H19N5O6/c1-12-17(26(29)30)18(23-15-8-4-13(5-9-15)19(27)31-2)25-21(22-12)24-16-10-6-14(7-11-16)20(28)32-3/h4-11H,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.315 kcal/mol

Physical Properties
Molecular Weight: 437.412 g/mol	logS: -6.30846	SlogP: 3.75362	Reactive groups: 0

Topological Properties
Globularity: 0.0214971	Sterimol/B1: 2.83925	Sterimol/B2: 2.88733	Sterimol/B3: 3.32085
Sterimol/B4: 9.82556	Sterimol/L: 21.0892

Surface and Volume Properties
Accessible surface: 725.066	Positive charged surface: 452.696	Negative charged surface: 272.37	Volume: 387.625
Hydrophobic surface: 519.252	Hydrophilic surface: 205.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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.