MMsINC Database Search


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MMsINC code: MMs00349458

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O1CCCC1CNc1ccc(cc1N)C(O)=O

InChI:

InChI=1/C12H16N2O3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5109 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.56664	SlogP: 1.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0364544	Sterimol/B1: 2.51223	Sterimol/B2: 3.08784	Sterimol/B3: 3.316
Sterimol/B4: 6.01261	Sterimol/L: 15.049

Surface and Volume Properties
Accessible surface: 458.771	Positive charged surface: 326.616	Negative charged surface: 132.154	Volume: 223.75
Hydrophobic surface: 293.513	Hydrophilic surface: 165.258

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00349459
ASINEX-ZINC04535823