MMsINC Database Search


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MMsINC code: MMs02212805

Type: Neutral
Formula: C₈H₈N₄O₃S

SMILES:

S=C1NCCN1\N=C/c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H8N4O3S/c13-12(14)7-2-1-6(15-7)5-10-11-4-3-9-8(11)16/h1-2,5H,3-4H2,(H,9,16)/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.224 kcal/mol

Physical Properties
Molecular Weight: 240.243 g/mol	logS: -3.72402	SlogP: 0.7118	Reactive groups: 0

Topological Properties
Globularity: 0.163501	Sterimol/B1: 3.25158	Sterimol/B2: 3.73326	Sterimol/B3: 4.96854
Sterimol/B4: 6.06949	Sterimol/L: 10.7294

Surface and Volume Properties
Accessible surface: 392.829	Positive charged surface: 212.026	Negative charged surface: 180.803	Volume: 194.375
Hydrophobic surface: 188.467	Hydrophilic surface: 204.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.