MMsINC Database Search


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

MMsINC code: MMs03405143

Type: Neutral
Formula: C₆H₁₅N₃O₂-2

SMILES:

OC(C[N-]CC(O)CN)C[NH-]

InChI:

InChI=1/C6H15N3O2/c7-1-5(10)3-9-4-6(11)2-8/h5-7,10-11H,1-4,8H2/q-2/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.034 kcal/mol

Physical Properties
Molecular Weight: 161.205 g/mol	logS: 1.6161	SlogP: -1.6765	Reactive groups: 0

Topological Properties
Globularity: 0.0489081	Sterimol/B1: 2.56855	Sterimol/B2: 2.56923	Sterimol/B3: 3.21401
Sterimol/B4: 3.95114	Sterimol/L: 14.0893

Surface and Volume Properties
Accessible surface: 392.495	Positive charged surface: 291.715	Negative charged surface: 100.78	Volume: 163.25
Hydrophobic surface: 177.604	Hydrophilic surface: 214.891

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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.