MMsINC Database Search


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MMsINC code: MMs03204614

Type: Ionized
Formula: C₈H₁₀N₃O₄-

SMILES:

O=C([O-])C([NH3+])Cc1n(cnc1)CC(=O)[O-]

InChI:

InChI=1/C8H11N3O4/c9-6(8(14)15)1-5-2-10-4-11(5)3-7(12)13/h2,4,6H,1,3,9H2,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4598 kcal/mol

Physical Properties
Molecular Weight: 212.185 g/mol	logS: -0.25061	SlogP: -4.19773	Reactive groups: 0

Topological Properties
Globularity: 0.23634	Sterimol/B1: 2.37177	Sterimol/B2: 2.5833	Sterimol/B3: 3.83298
Sterimol/B4: 6.84674	Sterimol/L: 10.6123

Surface and Volume Properties
Accessible surface: 369.953	Positive charged surface: 219.111	Negative charged surface: 150.842	Volume: 179.375
Hydrophobic surface: 158.177	Hydrophilic surface: 211.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs03204613
PUBCHEM-ZINC05116978