MMsINC Database Search


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MMsINC code: MMs00019906

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

Nc1c(C)c(ccc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1263 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.46103	SlogP: 1.46784	Reactive groups: 0

Topological Properties
Globularity: 0.0327886	Sterimol/B1: 2.10252	Sterimol/B2: 2.51231	Sterimol/B3: 3.54696
Sterimol/B4: 4.82722	Sterimol/L: 9.58822

Surface and Volume Properties
Accessible surface: 327.046	Positive charged surface: 216.898	Negative charged surface: 110.148	Volume: 145.75
Hydrophobic surface: 229.048	Hydrophilic surface: 97.998

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.