MMsINC Database Search


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

MMsINC code: MMs03274279

Type: Neutral
Formula: C₇H₁₇N₃

SMILES:

N(=C(/NC(C)C)\N)/C(C)C

InChI:

InChI=1/C7H17N3/c1-5(2)9-7(8)10-6(3)4/h5-6H,1-4H3,(H3,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.131 kcal/mol

Physical Properties
Molecular Weight: 143.234 g/mol	logS: -1.11393	SlogP: 0.7075	Reactive groups: 0

Topological Properties
Globularity: 0.122014	Sterimol/B1: 2.53307	Sterimol/B2: 2.84295	Sterimol/B3: 3.79161
Sterimol/B4: 4.45029	Sterimol/L: 11.6209

Surface and Volume Properties
Accessible surface: 378.003	Positive charged surface: 280.973	Negative charged surface: 97.0305	Volume: 166.125
Hydrophobic surface: 228.766	Hydrophilic surface: 149.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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.