MMsINC Database Search


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MMsINC code: MMs03254917

Type: Neutral
Formula: C₁₆H₁₆N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])-n2ccnc2)cc1

InChI:

InChI=1/C16H16N6O3/c1-3-25-13-6-4-12(5-7-13)19-15-14(22(23)24)11(2)18-16(20-15)21-9-8-17-10-21/h4-10H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9686 kcal/mol

Physical Properties
Molecular Weight: 340.343 g/mol	logS: -4.62436	SlogP: 3.02122	Reactive groups: 0

Topological Properties
Globularity: 0.0333026	Sterimol/B1: 2.93064	Sterimol/B2: 3.29271	Sterimol/B3: 5.91009
Sterimol/B4: 6.53725	Sterimol/L: 15.9624

Surface and Volume Properties
Accessible surface: 585.956	Positive charged surface: 358.886	Negative charged surface: 227.07	Volume: 308.75
Hydrophobic surface: 405.664	Hydrophilic surface: 180.292

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.