MMsINC Database Search


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

MMsINC code: MMs03944837

Type: Neutral
Formula: C₁₀H₁₆N₅O₂+

SMILES:

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

InChI:

InChI=1/C10H15N5O2/c1-4-15(5-2)9-11-6-7(12-9)14(3)10(17)13-8(6)16/h4-5H2,1-3H3,(H,11,12)(H,13,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.589 kcal/mol

Physical Properties
Molecular Weight: 238.271 g/mol	logS: -2.05949	SlogP: -0.0254	Reactive groups: 0

Topological Properties
Globularity: 0.0698807	Sterimol/B1: 2.21465	Sterimol/B2: 3.22022	Sterimol/B3: 3.92923
Sterimol/B4: 6.53304	Sterimol/L: 12.2404

Surface and Volume Properties
Accessible surface: 445.782	Positive charged surface: 332.908	Negative charged surface: 112.874	Volume: 223.125
Hydrophobic surface: 234.928	Hydrophilic surface: 210.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.