MMsINC Database Search


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MMsINC code: MMs00258418

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)CCCCCNC(=O)c1cccnc1

InChI:

InChI=1/C12H16N2O3/c15-11(16)6-2-1-3-8-14-12(17)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3824 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -0.75594	SlogP: 1.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0126888	Sterimol/B1: 2.37496	Sterimol/B2: 2.37649	Sterimol/B3: 3.70025
Sterimol/B4: 3.88854	Sterimol/L: 17.9245

Surface and Volume Properties
Accessible surface: 492.061	Positive charged surface: 347.112	Negative charged surface: 144.95	Volume: 231.75
Hydrophobic surface: 332.365	Hydrophilic surface: 159.696

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

MMs00258419
ASINEX-ZINC01814786