MMsINC Database Search


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MMsINC code: MMs01243218

Type: Neutral
Formula: C₇H₆N₄O₅

SMILES:

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

InChI:

InChI=1/C7H6N4O5/c8-6(12)7(13)10-9-3-4-1-2-5(16-4)11(14)15/h1-3H,(H2,8,12)(H,10,13)/b9-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.551 kcal/mol

Physical Properties
Molecular Weight: 226.148 g/mol	logS: -2.90187	SlogP: -0.8768	Reactive groups: 0

Topological Properties
Globularity: 0.00312325	Sterimol/B1: 2.097	Sterimol/B2: 2.27568	Sterimol/B3: 3.65968
Sterimol/B4: 6.03015	Sterimol/L: 12.2199

Surface and Volume Properties
Accessible surface: 400.286	Positive charged surface: 204.996	Negative charged surface: 195.29	Volume: 173
Hydrophobic surface: 109.791	Hydrophilic surface: 290.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.