MMsINC Database Search


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

MMsINC code: MMs00482605

Type: Neutral
Formula: C₁₁H₂₁N₅O₅

SMILES:

OC(=O)C(NC(=O)C(N)CCCNC(N)=N)CCC(O)=O

InChI:

InChI=1/C11H21N5O5/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.54221 kcal/mol

Physical Properties
Molecular Weight: 303.319 g/mol	logS: -0.25392	SlogP: -1.98883	Reactive groups: 0

Topological Properties
Globularity: 0.107341	Sterimol/B1: 3.7762	Sterimol/B2: 4.23675	Sterimol/B3: 4.47011
Sterimol/B4: 6.2918	Sterimol/L: 16.8166

Surface and Volume Properties
Accessible surface: 567.209	Positive charged surface: 393.708	Negative charged surface: 173.501	Volume: 271.75
Hydrophobic surface: 154.751	Hydrophilic surface: 412.458

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.