MMsINC Database Search


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MMsINC code: MMs02217250

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C1N(NC(=O)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C11H10N2O3/c1-2-9(14)12-13-10(15)7-5-3-4-6-8(7)11(13)16/h3-6H,2H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0656 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.42835	SlogP: 0.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0505106	Sterimol/B1: 2.36829	Sterimol/B2: 3.67701	Sterimol/B3: 3.92999
Sterimol/B4: 4.51688	Sterimol/L: 14.067

Surface and Volume Properties
Accessible surface: 424.857	Positive charged surface: 240.849	Negative charged surface: 184.008	Volume: 196.5
Hydrophobic surface: 272.271	Hydrophilic surface: 152.586

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.