MMsINC Database Search


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MMsINC code: MMs02480531

Type: Neutral
Formula: C₁₂H₁₀N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)c1cc(N)ccc1

InChI:

InChI=1/C12H10N4O4/c13-9-3-1-2-8(6-9)12(17)15-14-7-10-4-5-11(20-10)16(18)19/h1-7H,13H2,(H,15,17)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.201 kcal/mol

Physical Properties
Molecular Weight: 274.236 g/mol	logS: -4.11209	SlogP: 1.5339	Reactive groups: 0

Topological Properties
Globularity: 0.00489271	Sterimol/B1: 2.097	Sterimol/B2: 2.69708	Sterimol/B3: 3.74579
Sterimol/B4: 6.3357	Sterimol/L: 14.2372

Surface and Volume Properties
Accessible surface: 471.052	Positive charged surface: 241.753	Negative charged surface: 229.3	Volume: 235.375
Hydrophobic surface: 233.398	Hydrophilic surface: 237.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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.