MMsINC Database Search


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MMsINC code: MMs00088583

Type: Neutral
Formula: C₁₄H₁₀N₄O₂S

SMILES:

s1cc(nc1Nc1cc([N+](=O)[O-])ccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6163 kcal/mol

Physical Properties
Molecular Weight: 298.326 g/mol	logS: -4.40384	SlogP: 3.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0181843	Sterimol/B1: 2.12512	Sterimol/B2: 2.50412	Sterimol/B3: 3.58895
Sterimol/B4: 5.73386	Sterimol/L: 17.0027

Surface and Volume Properties
Accessible surface: 507.693	Positive charged surface: 261.247	Negative charged surface: 246.446	Volume: 258.125
Hydrophobic surface: 367.191	Hydrophilic surface: 140.502

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.