MMsINC Database Search


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MMsINC code: MMs00016812

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

[nH]1nc(cc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7833 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.69002	SlogP: 2.38512	Reactive groups: 0

Topological Properties
Globularity: 0.00821837	Sterimol/B1: 2.1022	Sterimol/B2: 2.51212	Sterimol/B3: 3.54765
Sterimol/B4: 3.79671	Sterimol/L: 12.2506

Surface and Volume Properties
Accessible surface: 363.788	Positive charged surface: 201.167	Negative charged surface: 162.621	Volume: 166.75
Hydrophobic surface: 270.124	Hydrophilic surface: 93.664

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.