MMsINC Database Search


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MMsINC code: MMs03233527

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1cc(n(c1)C)-c1ccccc1

InChI:

InChI=1/C10H10N2/c1-12-8-11-7-10(12)9-5-3-2-4-6-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.841 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.27829	SlogP: 2.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0262588	Sterimol/B1: 2.11596	Sterimol/B2: 2.27186	Sterimol/B3: 2.65361
Sterimol/B4: 5.92558	Sterimol/L: 11.3252

Surface and Volume Properties
Accessible surface: 348.1	Positive charged surface: 241.519	Negative charged surface: 106.581	Volume: 165.75
Hydrophobic surface: 321.19	Hydrophilic surface: 26.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.