MMsINC Database Search


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

MMsINC code: MMs03213530

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O=C1N(C2CC2N2C(=O)CNCC2=O)C(=O)CNC1

InChI:

InChI=1/C11H14N4O4/c16-8-2-12-3-9(17)14(8)6-1-7(6)15-10(18)4-13-5-11(15)19/h6-7,12-13H,1-5H2/t6-,7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.884 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -0.68049	SlogP: -2.9559	Reactive groups: 0

Topological Properties
Globularity: 0.243595	Sterimol/B1: 2.57267	Sterimol/B2: 3.12011	Sterimol/B3: 4.23449
Sterimol/B4: 6.40661	Sterimol/L: 11.536

Surface and Volume Properties
Accessible surface: 414.051	Positive charged surface: 305.803	Negative charged surface: 108.247	Volume: 226
Hydrophobic surface: 241.809	Hydrophilic surface: 172.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.