MMsINC Database Search


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

MMsINC code: MMs00543314

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

n12c(ccc1C)C(=NCC2)C

InChI:

InChI=1/C9H12N2/c1-7-3-4-9-8(2)10-5-6-11(7)9/h3-4H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3489 kcal/mol

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -0.7443	SlogP: 1.88552	Reactive groups: 0

Topological Properties
Globularity: 0.0728142	Sterimol/B1: 2.74011	Sterimol/B2: 3.07012	Sterimol/B3: 4.05914
Sterimol/B4: 4.86475	Sterimol/L: 10.6327

Surface and Volume Properties
Accessible surface: 351.821	Positive charged surface: 242.366	Negative charged surface: 109.455	Volume: 160.125
Hydrophobic surface: 318.865	Hydrophilic surface: 32.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.