MMsINC Database Search


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MMsINC code: MMs00007174

Type: Neutral
Formula: C₈H₅N₃

SMILES:

Nc1cc(C#N)c(cc1)C#N

InChI:

InChI=1/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4333 kcal/mol

Physical Properties
Molecular Weight: 143.149 g/mol	logS: -1.80762	SlogP: 1.01217	Reactive groups: 0

Topological Properties
Globularity: 2.35188e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09843	Sterimol/B3: 2.83844
Sterimol/B4: 5.868	Sterimol/L: 10.4759

Surface and Volume Properties
Accessible surface: 325.249	Positive charged surface: 167.634	Negative charged surface: 157.615	Volume: 141.375
Hydrophobic surface: 121.494	Hydrophilic surface: 203.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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.