MMsINC Database Search


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MMsINC code: MMs00336426

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C1C(C(=O)C)C(NC1=O)c1cccnc1

InChI:

InChI=1/C11H10N2O3/c1-6(14)8-9(13-11(16)10(8)15)7-3-2-4-12-5-7/h2-5,8-9H,1H3,(H,13,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.326 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -0.84825	SlogP: 0.1223	Reactive groups: 0

Topological Properties
Globularity: 0.158537	Sterimol/B1: 2.13485	Sterimol/B2: 2.72668	Sterimol/B3: 3.75992
Sterimol/B4: 7.30932	Sterimol/L: 11.1798

Surface and Volume Properties
Accessible surface: 401.896	Positive charged surface: 231.229	Negative charged surface: 170.667	Volume: 195.375
Hydrophobic surface: 241.833	Hydrophilic surface: 160.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00336427
ASINEX-ZINC04450880