MMsINC Database Search


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MMsINC code: MMs02387555

Type: Neutral
Formula: C₅H₅N₅O

SMILES:

O=C1NC=Nc2nc([nH]c12)N

InChI:

InChI=1/C5H5N5O/c6-5-9-2-3(10-5)7-1-8-4(2)11/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)=-21.8892 kcal/mol

Physical Properties
Molecular Weight: 151.129 g/mol	logS: -1.47875	SlogP: -0.6049	Reactive groups: 0

Topological Properties
Globularity: 2.4855e-07	Sterimol/B1: 2.09685	Sterimol/B2: 2.09738	Sterimol/B3: 2.51855
Sterimol/B4: 5.07222	Sterimol/L: 10.0889

Surface and Volume Properties
Accessible surface: 297.386	Positive charged surface: 207.766	Negative charged surface: 89.6201	Volume: 124.125
Hydrophobic surface: 24.6328	Hydrophilic surface: 272.7532

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.