MMsINC Database Search


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MMsINC code: MMs00074700

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

OC(CC(O)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H10N2O3/c13-8(5-9(14)15)10-11-6-3-1-2-4-7(6)12-10/h1-4,8,13H,5H2,(H,11,12)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9029 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.28518	SlogP: 1.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0333247	Sterimol/B1: 2.58591	Sterimol/B2: 3.40283	Sterimol/B3: 3.4084
Sterimol/B4: 4.40899	Sterimol/L: 13.7901

Surface and Volume Properties
Accessible surface: 407.271	Positive charged surface: 238.702	Negative charged surface: 168.569	Volume: 184.5
Hydrophobic surface: 234.836	Hydrophilic surface: 172.435

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00074701
ASINEX-ZINC00099554