MMsINC Database Search


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

MMsINC code: MMs03078485

Type: Neutral
Formula: C₆H₁₀N₃O₃+

SMILES:

OC(=O)C(N)CCC(=O)C[N+]#N

InChI:

InChI=1/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5H,1-3,7H2/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.5959 kcal/mol

Physical Properties
Molecular Weight: 172.164 g/mol	logS: 0.29612	SlogP: -0.39932	Reactive groups: 1

Topological Properties
Globularity: 0.0782458	Sterimol/B1: 2.63376	Sterimol/B2: 2.99014	Sterimol/B3: 3.08297
Sterimol/B4: 4.0446	Sterimol/L: 12.453

Surface and Volume Properties
Accessible surface: 368.065	Positive charged surface: 220.442	Negative charged surface: 147.623	Volume: 151.625
Hydrophobic surface: 122.271	Hydrophilic surface: 245.794

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.