MMsINC Database Search


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MMsINC code: MMs02551951

Type: Ionized
Formula: C₁₃H₁₄N₃O₄-

SMILES:

O(C)c1cc2c(ncnc2NC(C(=O)[O-])C)cc1OC

InChI:

InChI=1/C13H15N3O4/c1-7(13(17)18)16-12-8-4-10(19-2)11(20-3)5-9(8)14-6-15-12/h4-7H,1-3H3,(H,17,18)(H,14,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1542 kcal/mol

Physical Properties
Molecular Weight: 276.272 g/mol	logS: -2.9264	SlogP: 0.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0424988	Sterimol/B1: 2.225	Sterimol/B2: 3.71244	Sterimol/B3: 5.09478
Sterimol/B4: 6.31378	Sterimol/L: 14.9857

Surface and Volume Properties
Accessible surface: 496.805	Positive charged surface: 353.777	Negative charged surface: 137.496	Volume: 250.5
Hydrophobic surface: 315.284	Hydrophilic surface: 181.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02551950
OAKWOOD-ZINC04294365