MMsINC Database Search


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

MMsINC code: MMs03471376

Type: Ionized
Formula: C₁₀H₁₄N₃O₄-

SMILES:

O=C1N2N(CCCC2C(=O)[O-])C(=O)CCC1N

InChI:

InChI=1/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/p-1/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8057 kcal/mol

Physical Properties
Molecular Weight: 240.239 g/mol	logS: -0.56818	SlogP: -2.408	Reactive groups: 0

Topological Properties
Globularity: 0.27296	Sterimol/B1: 3.04573	Sterimol/B2: 3.56007	Sterimol/B3: 3.91052
Sterimol/B4: 6.22786	Sterimol/L: 10.1719

Surface and Volume Properties
Accessible surface: 396.902	Positive charged surface: 239.048	Negative charged surface: 157.854	Volume: 208.75
Hydrophobic surface: 223.526	Hydrophilic surface: 173.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03471375
PUBCHEM-ZINC05975910