MMsINC Database Search


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MMsINC code: MMs02125463

Type: Ionized
Formula: C₆H₁₀N₃O₄-

SMILES:

O=C([O-])C(NC(=[NH2+])N)CCC(=O)[O-]

InChI:

InChI=1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-67.7949 kcal/mol

Physical Properties
Molecular Weight: 188.163 g/mol	logS: -0.48296	SlogP: -5.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0841722	Sterimol/B1: 2.6251	Sterimol/B2: 3.2921	Sterimol/B3: 3.99159
Sterimol/B4: 4.58988	Sterimol/L: 11.1258

Surface and Volume Properties
Accessible surface: 366.373	Positive charged surface: 215.852	Negative charged surface: 150.521	Volume: 156.75
Hydrophobic surface: 68.0734	Hydrophilic surface: 298.2996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 3
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:

MMs02125462
LOPAC-ZINC01529598