MMsINC Database Search


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

MMsINC code: MMs02155492

Type: Neutral
Formula: C₁₆H₁₇N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)COC(=O)c1cccnc1)C

InChI:

InChI=1/C16H17N5O5/c1-19-13-12(14(23)20(2)16(19)25)21(9-18-13)7-11(22)8-26-15(24)10-4-3-5-17-6-10/h3-6,9,11,22H,7-8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1233 kcal/mol

Physical Properties
Molecular Weight: 359.342 g/mol	logS: -1.40372	SlogP: 0.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0730535	Sterimol/B1: 2.54212	Sterimol/B2: 4.68912	Sterimol/B3: 5.10335
Sterimol/B4: 5.60081	Sterimol/L: 18.2826

Surface and Volume Properties
Accessible surface: 599.337	Positive charged surface: 453.295	Negative charged surface: 146.041	Volume: 317.25
Hydrophobic surface: 420.657	Hydrophilic surface: 178.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.