MMsINC Database Search


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MMsINC code: MMs03319208

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CC

InChI:

InChI=1/C13H13N3O3/c1-2-8(13(18)19)16-12(17)11-7-14-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8188 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.50795	SlogP: 1.2228	Reactive groups: 0

Topological Properties
Globularity: 0.0814334	Sterimol/B1: 2.34149	Sterimol/B2: 2.47172	Sterimol/B3: 5.08027
Sterimol/B4: 6.21144	Sterimol/L: 14.461

Surface and Volume Properties
Accessible surface: 485.048	Positive charged surface: 299.385	Negative charged surface: 185.663	Volume: 238.75
Hydrophobic surface: 299.233	Hydrophilic surface: 185.815

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs03319209
PUBCHEM-ZINC05599212