MMsINC Database Search


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MMsINC code: MMs02259106

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)=110.627 kcal/mol

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

Topological Properties
Globularity: 1.07148e-07	Sterimol/B1: 2.09766	Sterimol/B2: 2.09793	Sterimol/B3: 2.53453
Sterimol/B4: 6.5558	Sterimol/L: 17.3093

Surface and Volume Properties
Accessible surface: 502.777	Positive charged surface: 247.914	Negative charged surface: 254.863	Volume: 235.625
Hydrophobic surface: 250.009	Hydrophilic surface: 252.768

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.