MMsINC Database Search


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MMsINC code: MMs00813311

Type: Neutral
Formula: C₉H₇N₃O₂S

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N/C/1=N/O

InChI:

InChI=1/C9H7N3O2S/c13-8-7(15-9(11-8)12-14)4-6-2-1-3-10-5-6/h1-5,14H,(H,11,12,13)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0884 kcal/mol

Physical Properties
Molecular Weight: 221.24 g/mol	logS: -1.64774	SlogP: 1.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0309627	Sterimol/B1: 2.37327	Sterimol/B2: 2.50618	Sterimol/B3: 3.03069
Sterimol/B4: 5.44575	Sterimol/L: 13.7752

Surface and Volume Properties
Accessible surface: 399.35	Positive charged surface: 234.232	Negative charged surface: 165.118	Volume: 186.625
Hydrophobic surface: 189.272	Hydrophilic surface: 210.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.