MMsINC Database Search


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MMsINC code: MMs00088006

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

o1c2c(ncnc2NC(C(O)=O)C)c2c1cccc2

InChI:

InChI=1/C13H11N3O3/c1-7(13(17)18)16-12-11-10(14-6-15-12)8-4-2-3-5-9(8)19-11/h2-7H,1H3,(H,17,18)(H,14,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3006 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.97932	SlogP: 2.261	Reactive groups: 0

Topological Properties
Globularity: 0.0369041	Sterimol/B1: 2.17388	Sterimol/B2: 3.88918	Sterimol/B3: 4.73068
Sterimol/B4: 4.85028	Sterimol/L: 14.8365

Surface and Volume Properties
Accessible surface: 474.037	Positive charged surface: 297.628	Negative charged surface: 170.164	Volume: 229.5
Hydrophobic surface: 273.009	Hydrophilic surface: 201.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00088007
ASINEX-ZINC00187681