MMsINC Database Search


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

MMsINC code: MMs00531689

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)NCCCC)C

InChI:

InChI=1/C13H21N5O2/c1-5-7-8-14-12-15-10-9(18(12)6-2)11(19)17(4)13(20)16(10)3/h5-8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.8351 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -2.45794	SlogP: 2.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0314507	Sterimol/B1: 2.53099	Sterimol/B2: 2.96452	Sterimol/B3: 4.84903
Sterimol/B4: 6.2526	Sterimol/L: 16.3742

Surface and Volume Properties
Accessible surface: 537.65	Positive charged surface: 434.71	Negative charged surface: 102.94	Volume: 273.625
Hydrophobic surface: 391.779	Hydrophilic surface: 145.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.