MMsINC Database Search


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MMsINC code: MMs03210433

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

[nH]1c2ncccc2cc1C(C)C

InChI:

InChI=1/C10H12N2/c1-7(2)9-6-8-4-3-5-11-10(8)12-9/h3-7H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7753 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -2.84319	SlogP: 2.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0852028	Sterimol/B1: 2.47518	Sterimol/B2: 2.48887	Sterimol/B3: 4.09648
Sterimol/B4: 4.61838	Sterimol/L: 11.7486

Surface and Volume Properties
Accessible surface: 369.525	Positive charged surface: 252.949	Negative charged surface: 110.332	Volume: 170.5
Hydrophobic surface: 296.852	Hydrophilic surface: 72.673

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.