MMsINC Database Search


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MMsINC code: MMs00102486

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C1Nc2c(NC1CC(O)=O)cccc2

InChI:

InChI=1/C10H10N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h1-4,8,11H,5H2,(H,12,15)(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7416 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.41003	SlogP: 0.8939	Reactive groups: 0

Topological Properties
Globularity: 0.137675	Sterimol/B1: 2.43142	Sterimol/B2: 3.17269	Sterimol/B3: 3.2036
Sterimol/B4: 6.53954	Sterimol/L: 11.1977

Surface and Volume Properties
Accessible surface: 388.48	Positive charged surface: 225.882	Negative charged surface: 162.598	Volume: 182.5
Hydrophobic surface: 211.103	Hydrophilic surface: 177.377

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

MMs00102487
ASINEX-ZINC00264007