MMsINC Database Search


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

MMsINC code: MMs02620609

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

O(C(=O)c1ccccc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCO

InChI:

InChI=1/C16H16N4O5/c1-18-12-11(13(22)19(2)16(18)24)20(8-9-21)15(17-12)25-14(23)10-6-4-3-5-7-10/h3-7,21H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4605 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -3.20159	SlogP: 1.0028	Reactive groups: 0

Topological Properties
Globularity: 0.0235466	Sterimol/B1: 2.0862	Sterimol/B2: 2.55744	Sterimol/B3: 3.11861
Sterimol/B4: 9.69917	Sterimol/L: 16.9134

Surface and Volume Properties
Accessible surface: 573.269	Positive charged surface: 398.657	Negative charged surface: 174.612	Volume: 301.875
Hydrophobic surface: 400.992	Hydrophilic surface: 172.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.