MMsINC Database Search


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MMsINC code: MMs02129730

Type: Ionized
Formula: C₉H₁₀N₅O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)[O-])N)C

InChI:

InChI=1/C9H11N5O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h3H2,1-2H3,(H2,10,11)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.021 kcal/mol

Physical Properties
Molecular Weight: 252.21 g/mol	logS: -1.26724	SlogP: -1.8766	Reactive groups: 0

Topological Properties
Globularity: 0.0410389	Sterimol/B1: 2.01064	Sterimol/B2: 2.96695	Sterimol/B3: 3.2418
Sterimol/B4: 7.28064	Sterimol/L: 11.8988

Surface and Volume Properties
Accessible surface: 418.02	Positive charged surface: 280.315	Negative charged surface: 137.705	Volume: 205.5
Hydrophobic surface: 183.767	Hydrophilic surface: 234.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02129729
MAYBRIDGE-ZINC00087646