MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00757639

Type: Neutral
Formula: C₁₁H₁₁N₅O₂S

SMILES:

S(C)c1ccccc1Nc1ncnc(N)c1[N+](=O)[O-]

InChI:

InChI=1/C11H11N5O2S/c1-19-8-5-3-2-4-7(8)15-11-9(16(17)18)10(12)13-6-14-11/h2-6H,1H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9168 kcal/mol

Physical Properties
Molecular Weight: 277.308 g/mol	logS: -4.06309	SlogP: 2.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0319686	Sterimol/B1: 2.38776	Sterimol/B2: 2.54394	Sterimol/B3: 3.9801
Sterimol/B4: 7.28555	Sterimol/L: 13.2661

Surface and Volume Properties
Accessible surface: 475.966	Positive charged surface: 253.203	Negative charged surface: 222.763	Volume: 235.25
Hydrophobic surface: 238.767	Hydrophilic surface: 237.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.