MMsINC Database Search


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MMsINC code: MMs02732190

Type: Neutral
Formula: C₁₄H₁₀N₄O₂S

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H10N4O2S/c19-18(20)11-6-4-10(5-7-11)12-9-21-14(16-12)17-13-3-1-2-8-15-13/h1-9H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4585 kcal/mol

Physical Properties
Molecular Weight: 298.326 g/mol	logS: -4.7151	SlogP: 3.8569	Reactive groups: 0

Topological Properties
Globularity: 0.000365143	Sterimol/B1: 2.097	Sterimol/B2: 2.38984	Sterimol/B3: 3.05913
Sterimol/B4: 5.01458	Sterimol/L: 17.7605

Surface and Volume Properties
Accessible surface: 503.551	Positive charged surface: 244.227	Negative charged surface: 259.324	Volume: 258.625
Hydrophobic surface: 371.269	Hydrophilic surface: 132.282

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.