MMsINC Database Search


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MMsINC code: MMs00519538

Type: Neutral
Formula: C₅H₅N₃

SMILES:

[nH]1nc(C#N)c(c1)C

InChI:

InChI=1/C5H5N3/c1-4-3-7-8-5(4)2-6/h3H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4143 kcal/mol

Physical Properties
Molecular Weight: 107.116 g/mol	logS: -0.48524	SlogP: 0.589804	Reactive groups: 0

Topological Properties
Globularity: 0.0472304	Sterimol/B1: 2.10003	Sterimol/B2: 2.41393	Sterimol/B3: 2.51181
Sterimol/B4: 5.80915	Sterimol/L: 8.29914

Surface and Volume Properties
Accessible surface: 273.947	Positive charged surface: 148.505	Negative charged surface: 125.442	Volume: 105.5
Hydrophobic surface: 103.062	Hydrophilic surface: 170.885

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.