MMsINC Database Search


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MMsINC code: MMs03209622

Type: Ionized
Formula: C₁₀H₁₃N₃O₆-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])C1N(N=O)CCC1

InChI:

InChI=1/C10H15N3O6/c14-8(15)4-3-6(10(17)18)11-9(16)7-2-1-5-13(7)12-19/h6-7H,1-5H2,(H,11,16)(H,14,15)(H,17,18)/p-2/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5884 kcal/mol

Physical Properties
Molecular Weight: 271.229 g/mol	logS: -1.11205	SlogP: -3.103	Reactive groups: 0

Topological Properties
Globularity: 0.0998068	Sterimol/B1: 2.48556	Sterimol/B2: 3.95085	Sterimol/B3: 4.40873
Sterimol/B4: 5.62462	Sterimol/L: 12.5452

Surface and Volume Properties
Accessible surface: 466.742	Positive charged surface: 231.47	Negative charged surface: 235.272	Volume: 227
Hydrophobic surface: 259.998	Hydrophilic surface: 206.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs03209621
PUBCHEM-ZINC05134633