MMsINC Database Search


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MMsINC code: MMs00482749

Type: Ionized
Formula: C₇H₁₂N₃O₄-

SMILES:

O=C(NCC(=O)[O-])CNC(=O)CNC

InChI:

InChI=1/C7H13N3O4/c1-8-2-5(11)9-3-6(12)10-4-7(13)14/h8H,2-4H2,1H3,(H,9,11)(H,10,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2326 kcal/mol

Physical Properties
Molecular Weight: 202.19 g/mol	logS: 0.04109	SlogP: -3.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0255527	Sterimol/B1: 2.3922	Sterimol/B2: 2.55918	Sterimol/B3: 2.60025
Sterimol/B4: 5.71828	Sterimol/L: 14.7109

Surface and Volume Properties
Accessible surface: 424.936	Positive charged surface: 291.067	Negative charged surface: 133.868	Volume: 181.875
Hydrophobic surface: 204.979	Hydrophilic surface: 219.957

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

Parent related molecule:

MMs00482748
BACHEM-ZINC02168275