MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02464930

Type: Neutral
Formula: C₅H₅N₅O₂

SMILES:

O=C1N=C(Nc2[nH]c[n+]([O-])c12)N

InChI:

InChI=1/C5H5N5O2/c6-5-8-3-2(4(11)9-5)10(12)1-7-3/h1H,(H4,6,7,8,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.37439 kcal/mol

Physical Properties
Molecular Weight: 167.128 g/mol	logS: -1.54035	SlogP: -1.4715	Reactive groups: 0

Topological Properties
Globularity: 1.47842e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.11935
Sterimol/B4: 5.22983	Sterimol/L: 10.2624

Surface and Volume Properties
Accessible surface: 317.179	Positive charged surface: 160.439	Negative charged surface: 156.74	Volume: 129.875
Hydrophobic surface: 48.0723	Hydrophilic surface: 269.1067

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.