MMsINC Database Search


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MMsINC code: MMs01922904

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])N(C)c2ccccc2)cc1

InChI:

InChI=1/C19H20N6O3/c1-3-28-15-11-9-13(10-12-15)21-18-16(25(26)27)17(20)22-19(23-18)24(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H3,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.974 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -5.77229	SlogP: 3.8772	Reactive groups: 0

Topological Properties
Globularity: 0.0465803	Sterimol/B1: 2.50856	Sterimol/B2: 3.62146	Sterimol/B3: 3.80843
Sterimol/B4: 8.84384	Sterimol/L: 18.287

Surface and Volume Properties
Accessible surface: 651.842	Positive charged surface: 402.618	Negative charged surface: 249.223	Volume: 352.5
Hydrophobic surface: 449.077	Hydrophilic surface: 202.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.