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MMsINC code: MMs01820869

Type: Neutral
Formula: C₆H₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc([N+](=O)[O-])[nH]c12)C

InChI:

InChI=1/C6H5N5O4/c1-10-3-2(4(12)9-6(10)13)7-5(8-3)11(14)15/h1H3,(H,7,8)(H,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.46459 kcal/mol

Physical Properties
Molecular Weight: 211.137 g/mol	logS: -2.29228	SlogP: -0.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0147936	Sterimol/B1: 2.09605	Sterimol/B2: 2.09922	Sterimol/B3: 2.51307
Sterimol/B4: 6.96334	Sterimol/L: 11.4801

Surface and Volume Properties
Accessible surface: 357.502	Positive charged surface: 189.258	Negative charged surface: 168.245	Volume: 153.5
Hydrophobic surface: 79.3321	Hydrophilic surface: 278.1699

Pharmacophoric Properties
Hydrogen bond donors: 3	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.