MMsINC Database Search


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MMsINC code: MMs00024674

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1cc(ccc1C#N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2518 kcal/mol

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

Topological Properties
Globularity: 0.0187938	Sterimol/B1: 2.10333	Sterimol/B2: 2.5122	Sterimol/B3: 3.61396
Sterimol/B4: 4.51464	Sterimol/L: 10.6525

Surface and Volume Properties
Accessible surface: 323.836	Positive charged surface: 186.117	Negative charged surface: 137.719	Volume: 139.625
Hydrophobic surface: 198.031	Hydrophilic surface: 125.805

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.