MMsINC Database Search


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MMsINC code: MMs02388283

Type: Neutral
Formula: C₅H₃N₆O₂+

SMILES:

O=C1NC(=O)Nc2[nH]c([N+]#N)nc12

InChI:

InChI=1/C5H2N6O2/c6-11-4-7-1-2(8-4)9-5(13)10-3(1)12/h6H,(H,10,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4813 kcal/mol

Physical Properties
Molecular Weight: 179.119 g/mol	logS: -1.64866	SlogP: 0.16958	Reactive groups: 0

Topological Properties
Globularity: 2.79587e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09715	Sterimol/B3: 3.59364
Sterimol/B4: 4.39107	Sterimol/L: 11.4774

Surface and Volume Properties
Accessible surface: 321.678	Positive charged surface: 149.81	Negative charged surface: 171.868	Volume: 131.125
Hydrophobic surface: 25.993	Hydrophilic surface: 295.685

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.