MMsINC Database Search


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MMsINC code: MMs02233362

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

[nH]1c2c(cccc2N)c(C)c1C

InChI:

InChI=1/C10H12N2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7476 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.86952	SlogP: 2.36694	Reactive groups: 0

Topological Properties
Globularity: 0.022628	Sterimol/B1: 2.51227	Sterimol/B2: 2.5231	Sterimol/B3: 2.71468
Sterimol/B4: 5.67673	Sterimol/L: 10.5405

Surface and Volume Properties
Accessible surface: 364.037	Positive charged surface: 228.497	Negative charged surface: 129.734	Volume: 170.25
Hydrophobic surface: 285.496	Hydrophilic surface: 78.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.