MMsINC Database Search


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MMsINC code: MMs00041930

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

OC1C2N(CC1)C(=O)c1c(NC2=O)cccc1

InChI:

InChI=1/C12H12N2O3/c15-9-5-6-14-10(9)11(16)13-8-4-2-1-3-7(8)12(14)17/h1-4,9-10,15H,5-6H2,(H,13,16)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8583 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.92402	SlogP: 0.2141	Reactive groups: 0

Topological Properties
Globularity: 0.080173	Sterimol/B1: 2.81855	Sterimol/B2: 3.14849	Sterimol/B3: 3.38582
Sterimol/B4: 5.1535	Sterimol/L: 12.1444

Surface and Volume Properties
Accessible surface: 409.619	Positive charged surface: 268.729	Negative charged surface: 140.889	Volume: 208.25
Hydrophobic surface: 283.416	Hydrophilic surface: 126.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.