MMsINC Database Search


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MMsINC code: MMs02348178

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1cccc(C#N)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7637 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.61716	SlogP: 1.4489	Reactive groups: 0

Topological Properties
Globularity: 0.0282099	Sterimol/B1: 1.97274	Sterimol/B2: 2.10136	Sterimol/B3: 2.51215
Sterimol/B4: 6.79517	Sterimol/L: 10.0208

Surface and Volume Properties
Accessible surface: 316.771	Positive charged surface: 179.546	Negative charged surface: 137.225	Volume: 139.25
Hydrophobic surface: 195.431	Hydrophilic surface: 121.34

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.