MMsINC Database Search


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MMsINC code: MMs00054309

Type: Neutral
Formula: C₁₀H₈N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1nc(ncc1)N

InChI:

InChI=1/C10H8N4O2/c11-10-12-5-4-9(13-10)7-2-1-3-8(6-7)14(15)16/h1-6H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5727 kcal/mol

Physical Properties
Molecular Weight: 216.2 g/mol	logS: -3.79577	SlogP: 1.634	Reactive groups: 0

Topological Properties
Globularity: 0.000677283	Sterimol/B1: 2.097	Sterimol/B2: 2.25242	Sterimol/B3: 2.43072
Sterimol/B4: 6.53693	Sterimol/L: 12.2849

Surface and Volume Properties
Accessible surface: 401.623	Positive charged surface: 209.33	Negative charged surface: 186.757	Volume: 188.625
Hydrophobic surface: 209.168	Hydrophilic surface: 192.455

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.