MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00612009

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

Nc1c(C)c(N)c(cc1C)C

InChI:

InChI=1/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5631 kcal/mol

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.30805	SlogP: 1.77626	Reactive groups: 0

Topological Properties
Globularity: 0.042196	Sterimol/B1: 2.49762	Sterimol/B2: 2.51226	Sterimol/B3: 2.51759
Sterimol/B4: 6.31717	Sterimol/L: 9.49422

Surface and Volume Properties
Accessible surface: 349.93	Positive charged surface: 238.251	Negative charged surface: 111.679	Volume: 163.375
Hydrophobic surface: 266.256	Hydrophilic surface: 83.674

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.