MMsINC Database Search


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MMsINC code: MMs02273841

Type: Neutral
Formula: C₅H₅N₅O

SMILES:

O=C1NC=Nc2n(N)cnc12

InChI:

InChI=1/C5H5N5O/c6-10-2-9-3-4(10)7-1-8-5(3)11/h1-2H,6H2,(H,7,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2908 kcal/mol

Physical Properties
Molecular Weight: 151.129 g/mol	logS: -1.13606	SlogP: -0.9999	Reactive groups: 0

Topological Properties
Globularity: 0.0146654	Sterimol/B1: 2.08751	Sterimol/B2: 2.19252	Sterimol/B3: 2.37795
Sterimol/B4: 5.18391	Sterimol/L: 9.40412

Surface and Volume Properties
Accessible surface: 301.168	Positive charged surface: 207.067	Negative charged surface: 94.1011	Volume: 123.875
Hydrophobic surface: 92.1261	Hydrophilic surface: 209.0419

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.