MMsINC Database Search


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MMsINC code: MMs03327699

Type: Ionized
Formula: C₁₄H₁₃N₃O₄-2

SMILES:

O=C([O-])c1c2c(ncnc2NC(C(C)C)C(=O)[O-])ccc1

InChI:

InChI=1/C14H15N3O4/c1-7(2)11(14(20)21)17-12-10-8(13(18)19)4-3-5-9(10)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.758 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.45903	SlogP: -0.8203	Reactive groups: 0

Topological Properties
Globularity: 0.103454	Sterimol/B1: 2.39498	Sterimol/B2: 4.40045	Sterimol/B3: 6.22898
Sterimol/B4: 6.26246	Sterimol/L: 13.4681

Surface and Volume Properties
Accessible surface: 478.548	Positive charged surface: 262.17	Negative charged surface: 210.75	Volume: 253.625
Hydrophobic surface: 246.905	Hydrophilic surface: 231.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03327698
PUBCHEM-ZINC05625106