MMsINC Database Search


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MMsINC code: MMs00348187

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C1N(c2c(CN1C)cccc2)CC(O)=O

InChI:

InChI=1/C11H12N2O3/c1-12-6-8-4-2-3-5-9(8)13(11(12)16)7-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4598 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.33445	SlogP: 1.4094	Reactive groups: 0

Topological Properties
Globularity: 0.100462	Sterimol/B1: 2.84682	Sterimol/B2: 3.33976	Sterimol/B3: 4.26122
Sterimol/B4: 6.53019	Sterimol/L: 10.3473

Surface and Volume Properties
Accessible surface: 407.383	Positive charged surface: 272.668	Negative charged surface: 134.715	Volume: 202
Hydrophobic surface: 274.53	Hydrophilic surface: 132.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00348188
ASINEX-ZINC04520358