MMsINC Database Search


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MMsINC code: MMs03244677

Type: Neutral
Formula: C₉H₈N₃+

SMILES:

[n+]1(CC)c(cccc1C#N)C#N

InChI:

InChI=1/C9H8N3/c1-2-12-8(6-10)4-3-5-9(12)7-11/h3-5H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8111 kcal/mol

Physical Properties
Molecular Weight: 158.184 g/mol	logS: -1.33127	SlogP: 1.00377	Reactive groups: 0

Topological Properties
Globularity: 0.111277	Sterimol/B1: 2.05927	Sterimol/B2: 3.3813	Sterimol/B3: 5.29961
Sterimol/B4: 5.30094	Sterimol/L: 10.0142

Surface and Volume Properties
Accessible surface: 353.064	Positive charged surface: 183.523	Negative charged surface: 169.542	Volume: 162.125
Hydrophobic surface: 181.253	Hydrophilic surface: 171.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.