MMsINC Database Search


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MMsINC code: MMs03329582

Type: Ionized
Formula: C₁₀H₁₆N₃O₅-

SMILES:

O=C(CC(=O)NC(CCCNC(=O)N)C(=O)[O-])C

InChI:

InChI=1/C10H17N3O5/c1-6(14)5-8(15)13-7(9(16)17)3-2-4-12-10(11)18/h7H,2-5H2,1H3,(H,13,15)(H,16,17)(H3,11,12,18)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.8475 kcal/mol

Physical Properties
Molecular Weight: 258.254 g/mol	logS: -0.76335	SlogP: -2.3513	Reactive groups: 1

Topological Properties
Globularity: 0.0771737	Sterimol/B1: 2.53801	Sterimol/B2: 2.57441	Sterimol/B3: 3.79646
Sterimol/B4: 9.34631	Sterimol/L: 13.009

Surface and Volume Properties
Accessible surface: 487.384	Positive charged surface: 291.872	Negative charged surface: 195.512	Volume: 233.875
Hydrophobic surface: 193.79	Hydrophilic surface: 293.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03329575
PUBCHEM-ZINC05631670