MMsINC Database Search


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MMsINC code: MMs02382502

Type: Neutral
Formula: C₈H₅N₃

SMILES:

[n+]1(ccccc1)[C-](C#N)C#N

InChI:

InChI=1/C8H5N3/c9-6-8(7-10)11-4-2-1-3-5-11/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.82903 kcal/mol

Physical Properties
Molecular Weight: 143.149 g/mol	logS: -0.73264	SlogP: 0.401358	Reactive groups: 0

Topological Properties
Globularity: 2.06644e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 4.16855
Sterimol/B4: 4.16898	Sterimol/L: 9.90402

Surface and Volume Properties
Accessible surface: 326.377	Positive charged surface: 139.466	Negative charged surface: 186.912	Volume: 143.25
Hydrophobic surface: 176.373	Hydrophilic surface: 150.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.