MMsINC Database Search


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MMsINC code: MMs00586434

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C1N(CCC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C11H10N2O3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9452 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.09521	SlogP: 0.158	Reactive groups: 0

Topological Properties
Globularity: 0.0607383	Sterimol/B1: 2.81157	Sterimol/B2: 3.30631	Sterimol/B3: 3.42825
Sterimol/B4: 4.68918	Sterimol/L: 13.7497

Surface and Volume Properties
Accessible surface: 412.461	Positive charged surface: 236.005	Negative charged surface: 176.456	Volume: 193.875
Hydrophobic surface: 229.526	Hydrophilic surface: 182.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.