MMsINC Database Search


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

MMsINC code: MMs02467850

Type: Neutral
Formula: C₁₄H₂₁N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCCCC1

InChI:

InChI=1/C14H21N3O5/c18-8-9-11(19)12(20)13(22-9)17-7-4-10(15-14(17)21)16-5-2-1-3-6-16/h4,7,9,11-13,18-20H,1-3,5-6,8H2/t9-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7195 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -0.61458	SlogP: -0.7409	Reactive groups: 0

Topological Properties
Globularity: 0.0493998	Sterimol/B1: 3.25128	Sterimol/B2: 3.5893	Sterimol/B3: 3.59174
Sterimol/B4: 5.25269	Sterimol/L: 15.8961

Surface and Volume Properties
Accessible surface: 530.805	Positive charged surface: 405.721	Negative charged surface: 125.084	Volume: 281.625
Hydrophobic surface: 340.149	Hydrophilic surface: 190.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.