MMsINC Database Search


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MMsINC code: MMs02264911

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

[nH]1cccc1\C=N\CCC

InChI:

InChI=1/C8H12N2/c1-2-5-9-7-8-4-3-6-10-8/h3-4,6-7,10H,2,5H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.39882 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -0.61088	SlogP: 1.8436	Reactive groups: 0

Topological Properties
Globularity: 0.0405202	Sterimol/B1: 2.62115	Sterimol/B2: 3.31726	Sterimol/B3: 3.39561
Sterimol/B4: 3.66479	Sterimol/L: 12.7887

Surface and Volume Properties
Accessible surface: 366.001	Positive charged surface: 252.925	Negative charged surface: 113.076	Volume: 153.5
Hydrophobic surface: 264.776	Hydrophilic surface: 101.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.