MMsINC Database Search


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MMsINC code: MMs00564284

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

o1c2c(ncnc2NCCC(O)=O)c2c1cccc2

InChI:

InChI=1/C13H11N3O3/c17-10(18)5-6-14-13-12-11(15-7-16-13)8-3-1-2-4-9(8)19-12/h1-4,7H,5-6H2,(H,17,18)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3637 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.53403	SlogP: 2.2626	Reactive groups: 0

Topological Properties
Globularity: 0.00701616	Sterimol/B1: 2.37449	Sterimol/B2: 2.37672	Sterimol/B3: 4.23733
Sterimol/B4: 5.58644	Sterimol/L: 16.4851

Surface and Volume Properties
Accessible surface: 480.787	Positive charged surface: 311.501	Negative charged surface: 163.442	Volume: 229.5
Hydrophobic surface: 282.361	Hydrophilic surface: 198.426

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

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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Ions/Tautomers related molecules

MMs00564285
CHEMBLOCK-ZINC04624167