MMsINC Database Search


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MMsINC code: MMs02465168

Type: Neutral
Formula: C₅H₅N₅O

SMILES:

O=C1N(N)C=Nc2[nH]cnc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0588 kcal/mol

Physical Properties
Molecular Weight: 151.129 g/mol	logS: -1.13606	SlogP: -0.601	Reactive groups: 0

Topological Properties
Globularity: 0.00569459	Sterimol/B1: 2.097	Sterimol/B2: 2.17989	Sterimol/B3: 3.45534
Sterimol/B4: 4.00272	Sterimol/L: 10.3263

Surface and Volume Properties
Accessible surface: 301.375	Positive charged surface: 203.44	Negative charged surface: 97.9348	Volume: 124.375
Hydrophobic surface: 102.571	Hydrophilic surface: 198.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.