MMsINC Database Search


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MMsINC code: MMs01527454

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

n1ccccc1N=C1CCCC1

InChI:

InChI=1/C10H12N2/c1-2-6-9(5-1)12-10-7-3-4-8-11-10/h3-4,7-8H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5346 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.20986	SlogP: 2.7281	Reactive groups: 0

Topological Properties
Globularity: 0.039909	Sterimol/B1: 2.75016	Sterimol/B2: 2.90743	Sterimol/B3: 3.25888
Sterimol/B4: 4.58804	Sterimol/L: 11.8705

Surface and Volume Properties
Accessible surface: 370.057	Positive charged surface: 267.534	Negative charged surface: 102.523	Volume: 171
Hydrophobic surface: 341.89	Hydrophilic surface: 28.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.