MMsINC Database Search


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MMsINC code: MMs00004987

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(N)c1ccccc1CC

InChI:

InChI=1/C8H12N2/c1-2-7-5-3-4-6-8(7)10-9/h3-6,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0308 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.76138	SlogP: 1.53457	Reactive groups: 0

Topological Properties
Globularity: 0.105384	Sterimol/B1: 2.0653	Sterimol/B2: 3.37606	Sterimol/B3: 4.44124
Sterimol/B4: 5.2013	Sterimol/L: 9.96051

Surface and Volume Properties
Accessible surface: 332.976	Positive charged surface: 216.959	Negative charged surface: 116.017	Volume: 149.5
Hydrophobic surface: 232.618	Hydrophilic surface: 100.358

Pharmacophoric Properties
Hydrogen bond donors: 2	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.