MMsINC Database Search


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MMsINC code: MMs02388917

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1cccc(C)c1C#N

InChI:

InChI=1/C8H8N2/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8401 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.93061	SlogP: 1.4489	Reactive groups: 0

Topological Properties
Globularity: 0.0233136	Sterimol/B1: 2.1024	Sterimol/B2: 2.51224	Sterimol/B3: 4.80059
Sterimol/B4: 4.98701	Sterimol/L: 9.25067

Surface and Volume Properties
Accessible surface: 316.631	Positive charged surface: 179.516	Negative charged surface: 137.116	Volume: 137.75
Hydrophobic surface: 200.969	Hydrophilic surface: 115.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.