MMsINC Database Search


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MMsINC code: MMs02473424

Type: Neutral
Formula: C₉H₈N₆O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC1=NC(=O)C(=NN1)C

InChI:

InChI=1/C9H8N6O4/c1-5-8(16)11-9(14-12-5)13-10-4-6-2-3-7(19-6)15(17)18/h2-4H,1H3,(H2,11,13,14,16)/b10-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.313 kcal/mol

Physical Properties
Molecular Weight: 264.201 g/mol	logS: -3.64085	SlogP: -0.027	Reactive groups: 0

Topological Properties
Globularity: 0.00742698	Sterimol/B1: 2.17572	Sterimol/B2: 2.47643	Sterimol/B3: 4.27391
Sterimol/B4: 5.30314	Sterimol/L: 14.4896

Surface and Volume Properties
Accessible surface: 461.583	Positive charged surface: 232.399	Negative charged surface: 229.184	Volume: 210.875
Hydrophobic surface: 189.859	Hydrophilic surface: 271.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.