MMsINC Database Search


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MMsINC code: MMs02828613

Type: Neutral
Formula: C₁₄H₉N₃O₂S

SMILES:

s1c2c(cc1\C=N\c1ncccc1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H9N3O2S/c18-17(19)11-4-5-13-10(7-11)8-12(20-13)9-16-14-3-1-2-6-15-14/h1-9H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8307 kcal/mol

Physical Properties
Molecular Weight: 283.311 g/mol	logS: -4.80632	SlogP: 3.9551	Reactive groups: 0

Topological Properties
Globularity: 9.60319e-08	Sterimol/B1: 2.17748	Sterimol/B2: 2.19252	Sterimol/B3: 3.47468
Sterimol/B4: 4.88346	Sterimol/L: 17.6621

Surface and Volume Properties
Accessible surface: 503.998	Positive charged surface: 236.972	Negative charged surface: 261.159	Volume: 249.25
Hydrophobic surface: 383.569	Hydrophilic surface: 120.429

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.