MMsINC Database Search


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MMsINC code: MMs00080478

Type: Ionized
Formula: C₁₂H₁₂N₃O₃-

SMILES:

OC(C(Nc1ncnc2c1cccc2)C(=O)[O-])C

InChI:

InChI=1/C12H13N3O3/c1-7(16)10(12(17)18)15-11-8-4-2-3-5-9(8)13-6-14-11/h2-7,10,16H,1H3,(H,17,18)(H,13,14,15)/p-1/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7835 kcal/mol

Physical Properties
Molecular Weight: 246.246 g/mol	logS: -2.6231	SlogP: -0.459	Reactive groups: 0

Topological Properties
Globularity: 0.142224	Sterimol/B1: 2.47885	Sterimol/B2: 3.64057	Sterimol/B3: 4.66113
Sterimol/B4: 5.73542	Sterimol/L: 12.6648

Surface and Volume Properties
Accessible surface: 440.371	Positive charged surface: 254.648	Negative charged surface: 181.736	Volume: 223.875
Hydrophobic surface: 241.309	Hydrophilic surface: 199.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00080477
ASINEX-ZINC00132664