MMsINC Database Search


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

MMsINC code: MMs00729104

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

OCCNC(=O)C(=O)NNC(=O)c1ccccc1C

InChI:

InChI=1/C12H15N3O4/c1-8-4-2-3-5-9(8)10(17)14-15-12(19)11(18)13-6-7-16/h2-5,16H,6-7H2,1H3,(H,13,18)(H,14,17)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0509 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.25945	SlogP: -1.13548	Reactive groups: 0

Topological Properties
Globularity: 0.010483	Sterimol/B1: 1.969	Sterimol/B2: 2.70256	Sterimol/B3: 2.72266
Sterimol/B4: 6.83425	Sterimol/L: 16.9866

Surface and Volume Properties
Accessible surface: 506.86	Positive charged surface: 323.671	Negative charged surface: 183.189	Volume: 242.375
Hydrophobic surface: 313.964	Hydrophilic surface: 192.896

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.