MMsINC Database Search


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

MMsINC code: MMs02988332

Type: Neutral
Formula: C₁₃H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C(CC)C)NCCCO)C

InChI:

InChI=1/C13H21N5O3/c1-4-8(2)18-9-10(15-12(18)14-6-5-7-19)17(3)13(21)16-11(9)20/h8,19H,4-7H2,1-3H3,(H,14,15)(H,16,20,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.8312 kcal/mol

Physical Properties
Molecular Weight: 295.343 g/mol	logS: -2.04794	SlogP: 1.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0777153	Sterimol/B1: 1.969	Sterimol/B2: 2.46501	Sterimol/B3: 4.77227
Sterimol/B4: 9.76335	Sterimol/L: 14.9124

Surface and Volume Properties
Accessible surface: 540.443	Positive charged surface: 403.988	Negative charged surface: 136.455	Volume: 277.375
Hydrophobic surface: 300.702	Hydrophilic surface: 239.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.