MMsINC Database Search


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

MMsINC code: MMs00018503

Type: Neutral
Formula: C₄H₆N₂

SMILES:

[nH]1nc(cc1)C

InChI:

InChI=1/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6364 kcal/mol

Physical Properties
Molecular Weight: 82.106 g/mol	logS: -0.13431	SlogP: 0.71812	Reactive groups: 0

Topological Properties
Globularity: 0.0414293	Sterimol/B1: 2.09852	Sterimol/B2: 2.51207	Sterimol/B3: 3.07842
Sterimol/B4: 3.57879	Sterimol/L: 7.98494

Surface and Volume Properties
Accessible surface: 246.334	Positive charged surface: 147.903	Negative charged surface: 98.4312	Volume: 86.875
Hydrophobic surface: 155.68	Hydrophilic surface: 90.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.