MMsINC Database Search


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

MMsINC code: MMs01736736

Type: Neutral
Formula: C₁₄H₂₃N₅O₄

SMILES:

O=C1N(CCCN(C)C)C(=O)N(c2ncn(c12)CC(O)CO)C

InChI:

InChI=1/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.6269 kcal/mol

Physical Properties
Molecular Weight: 325.369 g/mol	logS: -0.38291	SlogP: -0.5336	Reactive groups: 0

Topological Properties
Globularity: 0.0734179	Sterimol/B1: 1.969	Sterimol/B2: 3.36352	Sterimol/B3: 3.76098
Sterimol/B4: 10.1641	Sterimol/L: 15.4705

Surface and Volume Properties
Accessible surface: 580.007	Positive charged surface: 488.652	Negative charged surface: 91.355	Volume: 305
Hydrophobic surface: 410.52	Hydrophilic surface: 169.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

MMs01736737
IBS-ZINC00485559