MMsINC Database Search


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MMsINC code: MMs00008131

Type: Neutral
Formula: C₅H₅N₅O

SMILES:

O=C1NC(=Nc2[nH]cnc12)N

InChI:

InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.01923 kcal/mol

Physical Properties
Molecular Weight: 151.129 g/mol	logS: -1.20706	SlogP: -0.9007	Reactive groups: 0

Topological Properties
Globularity: 1.74488e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.09756	Sterimol/B3: 3.29887
Sterimol/B4: 4.62451	Sterimol/L: 10.345

Surface and Volume Properties
Accessible surface: 304.431	Positive charged surface: 207.688	Negative charged surface: 96.7438	Volume: 122.5
Hydrophobic surface: 85.7576	Hydrophilic surface: 218.6734

Pharmacophoric Properties
Hydrogen bond donors: 4	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.