MMsINC Database Search


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

MMsINC code: MMs03947546

Type: Neutral
Formula: C₈H₁₁N₆O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c[n+](c12)CC(=O)NN)C

InChI:

InChI=1/C8H10N6O3/c1-13-6-5(7(16)11-8(13)17)14(3-10-6)2-4(15)12-9/h3H,2,9H2,1H3,(H2,11,12,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.027 kcal/mol

Physical Properties
Molecular Weight: 239.215 g/mol	logS: -1.02842	SlogP: -2.1419	Reactive groups: 0

Topological Properties
Globularity: 0.0779629	Sterimol/B1: 2.67996	Sterimol/B2: 3.7226	Sterimol/B3: 3.72867
Sterimol/B4: 5.08921	Sterimol/L: 13.3439

Surface and Volume Properties
Accessible surface: 418.64	Positive charged surface: 317.133	Negative charged surface: 101.507	Volume: 197.75
Hydrophobic surface: 117.465	Hydrophilic surface: 301.175

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.