MMsINC Database Search


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MMsINC code: MMs02689706

Type: Neutral
Formula: C₈H₅N₃O₂S

SMILES:

s1c(ccc1[N+](=O)[O-])-c1ncncc1

InChI:

InChI=1/C8H5N3O2S/c12-11(13)8-2-1-7(14-8)6-3-4-9-5-10-6/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8967 kcal/mol

Physical Properties
Molecular Weight: 207.213 g/mol	logS: -3.40696	SlogP: 2.1133	Reactive groups: 0

Topological Properties
Globularity: 2.85764e-07	Sterimol/B1: 2.18298	Sterimol/B2: 2.18702	Sterimol/B3: 2.47136
Sterimol/B4: 4.96947	Sterimol/L: 12.6448

Surface and Volume Properties
Accessible surface: 370.463	Positive charged surface: 173.555	Negative charged surface: 196.907	Volume: 170.125
Hydrophobic surface: 219.582	Hydrophilic surface: 150.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.