MMsINC Database Search


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MMsINC code: MMs00004570

Type: Neutral
Formula: C₅H₅N₅

SMILES:

[nH]1c2nc(ncc2nc1)N

InChI:

InChI=1/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.435622 kcal/mol

Physical Properties
Molecular Weight: 135.13 g/mol	logS: -1.79456	SlogP: -0.0649	Reactive groups: 0

Topological Properties
Globularity: 1.91233e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09829	Sterimol/B3: 2.55537
Sterimol/B4: 5.09985	Sterimol/L: 10.3404

Surface and Volume Properties
Accessible surface: 291.714	Positive charged surface: 235.326	Negative charged surface: 56.3887	Volume: 118.5
Hydrophobic surface: 124.602	Hydrophilic surface: 167.112

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.