MMsINC Database Search


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MMsINC code: MMs01340886

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O1CCC2(NC(=O)NC2=O)c2c1cccc2

InChI:

InChI=1/C11H10N2O3/c14-9-11(13-10(15)12-9)5-6-16-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H2,12,13,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4047 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.30937	SlogP: 0.8153	Reactive groups: 0

Topological Properties
Globularity: 0.184209	Sterimol/B1: 2.51027	Sterimol/B2: 3.4827	Sterimol/B3: 4.09122
Sterimol/B4: 6.76205	Sterimol/L: 10.7295

Surface and Volume Properties
Accessible surface: 385.921	Positive charged surface: 227.157	Negative charged surface: 158.764	Volume: 190.25
Hydrophobic surface: 235.033	Hydrophilic surface: 150.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.