MMsINC Database Search


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MMsINC code: MMs02216614

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

N1CCc2c1cc(N)cc2

InChI:

InChI=1/C8H10N2/c9-7-2-1-6-3-4-10-8(6)5-7/h1-2,5,10H,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0928 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -1.08609	SlogP: 1.23677	Reactive groups: 0

Topological Properties
Globularity: 0.0300552	Sterimol/B1: 2.37998	Sterimol/B2: 2.38112	Sterimol/B3: 2.96058
Sterimol/B4: 4.90399	Sterimol/L: 10.1392

Surface and Volume Properties
Accessible surface: 324.373	Positive charged surface: 242.386	Negative charged surface: 81.987	Volume: 139
Hydrophobic surface: 219.571	Hydrophilic surface: 104.802

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