MMsINC Database Search


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MMsINC code: MMs00088702

Type: Neutral
Formula: C₁₁H₉N₃O₂S

SMILES:

S1\C(\N\C(=C/c2cccnc2)\C1=O)=N\C(=O)C

InChI:

InChI=1/C11H9N3O2S/c1-7(15)13-11-14-9(10(16)17-11)5-8-3-2-4-12-6-8/h2-6H,1H3,(H,13,14,15)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1891 kcal/mol

Physical Properties
Molecular Weight: 247.278 g/mol	logS: -2.32196	SlogP: 1.188	Reactive groups: 0

Topological Properties
Globularity: 0.0252711	Sterimol/B1: 2.84143	Sterimol/B2: 3.16448	Sterimol/B3: 3.33971
Sterimol/B4: 4.78498	Sterimol/L: 15.1101

Surface and Volume Properties
Accessible surface: 442.57	Positive charged surface: 247.581	Negative charged surface: 194.988	Volume: 213.625
Hydrophobic surface: 275.884	Hydrophilic surface: 166.686

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.