MMsINC Database Search


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MMsINC code: MMs03792130

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

n1ccccc1C1NCC=CC1

InChI:

InChI=1/C10H12N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-5,7,10,12H,6,8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7785 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -0.55674	SlogP: 1.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0571305	Sterimol/B1: 2.41963	Sterimol/B2: 2.47079	Sterimol/B3: 3.3585
Sterimol/B4: 4.81375	Sterimol/L: 12.0301

Surface and Volume Properties
Accessible surface: 363.499	Positive charged surface: 256.703	Negative charged surface: 106.797	Volume: 169.25
Hydrophobic surface: 295.409	Hydrophilic surface: 68.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03792131
PUBCHEM-ZINC06549128