MMsINC Database Search


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MMsINC code: MMs02238619

Type: Ionized
Formula: C₁₂H₁₀N₃O₃-

SMILES:

O=C(NC(C(=O)[O-])C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C12H11N3O3/c1-7(12(17)18)14-11(16)10-6-13-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H,14,16)(H,17,18)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4802 kcal/mol

Physical Properties
Molecular Weight: 244.23 g/mol	logS: -1.56663	SlogP: -0.502	Reactive groups: 0

Topological Properties
Globularity: 0.0306388	Sterimol/B1: 2.33838	Sterimol/B2: 3.61441	Sterimol/B3: 4.42733
Sterimol/B4: 4.54498	Sterimol/L: 14.1938

Surface and Volume Properties
Accessible surface: 443.533	Positive charged surface: 245.867	Negative charged surface: 197.666	Volume: 218.5
Hydrophobic surface: 262.156	Hydrophilic surface: 181.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02238618
NCID-ZINC01581178