MMsINC Database Search


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MMsINC code: MMs00532161

Type: Ionized
Formula: C₆H₁₀N₃O₄-

SMILES:

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

InChI:

InChI=1/C6H11N3O4/c7-4(10)2-1-3(5(11)12)9-6(8)13/h3H,1-2H2,(H2,7,10)(H,11,12)(H3,8,9,13)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.2389 kcal/mol

Physical Properties
Molecular Weight: 188.163 g/mol	logS: -0.32886	SlogP: -2.9613	Reactive groups: 0

Topological Properties
Globularity: 0.109519	Sterimol/B1: 2.6623	Sterimol/B2: 3.2467	Sterimol/B3: 4.06848
Sterimol/B4: 5.53346	Sterimol/L: 10.4412

Surface and Volume Properties
Accessible surface: 369.883	Positive charged surface: 225.921	Negative charged surface: 143.962	Volume: 159.25
Hydrophobic surface: 60.3217	Hydrophilic surface: 309.5613

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

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Parent related molecule:

MMs00532160
CHEMBLOCK-ZINC02491650