MMsINC Database Search


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MMsINC code: MMs02658270

Type: Neutral
Formula: C₅H₅N₃

SMILES:

[nH]1cncc1CC#N

InChI:

InChI=1/C5H5N3/c6-2-1-5-3-7-4-8-5/h3-4H,1H2,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8363 kcal/mol

Physical Properties
Molecular Weight: 107.116 g/mol	logS: -0.55442	SlogP: 0.475754	Reactive groups: 0

Topological Properties
Globularity: 0.15879	Sterimol/B1: 2.44568	Sterimol/B2: 2.62085	Sterimol/B3: 3.66573
Sterimol/B4: 4.412	Sterimol/L: 9.34145

Surface and Volume Properties
Accessible surface: 277.488	Positive charged surface: 203.197	Negative charged surface: 74.2909	Volume: 104.875
Hydrophobic surface: 139.84	Hydrophilic surface: 137.648

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.