MMsINC Database Search


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MMsINC code: MMs03203275

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

[nH]1c2cc(ccc2nc1CC)C

InChI:

InChI=1/C10H12N2/c1-3-10-11-8-5-4-7(2)6-9(8)12-10/h4-6H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.937 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -2.47256	SlogP: 2.43369	Reactive groups: 0

Topological Properties
Globularity: 0.0366204	Sterimol/B1: 2.47244	Sterimol/B2: 3.54317	Sterimol/B3: 3.86783
Sterimol/B4: 3.9432	Sterimol/L: 12.7749

Surface and Volume Properties
Accessible surface: 382.306	Positive charged surface: 256.755	Negative charged surface: 125.551	Volume: 169.875
Hydrophobic surface: 316.252	Hydrophilic surface: 66.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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.