MMsINC Database Search


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MMsINC code: MMs03204475

Type: Neutral
Formula: C₅H₄N₄O₃

SMILES:

O=C1N(O)C(=O)Nc2nc[nH]c12

InChI:

InChI=1/C5H4N4O3/c10-4-2-3(7-1-6-2)8-5(11)9(4)12/h1,12H,(H,6,7)(H,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.59795 kcal/mol

Physical Properties
Molecular Weight: 168.112 g/mol	logS: -0.80969	SlogP: -0.2134	Reactive groups: 0

Topological Properties
Globularity: 1.37063e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09784	Sterimol/B3: 3.53996
Sterimol/B4: 4.4461	Sterimol/L: 10.313

Surface and Volume Properties
Accessible surface: 300.504	Positive charged surface: 184.72	Negative charged surface: 115.784	Volume: 124.125
Hydrophobic surface: 61.1779	Hydrophilic surface: 239.3261

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.