MMsINC Database Search


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MMsINC code: MMs02903165

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

OC(=O)C(N)Cc1c2c(n(c1)C=O)cccc2

InChI:

InChI=1/C12H12N2O3/c13-10(12(16)17)5-8-6-14(7-15)11-4-2-1-3-9(8)11/h1-4,6-7,10H,5,13H2,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8923 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.57461	SlogP: 0.63397	Reactive groups: 0

Topological Properties
Globularity: 0.051941	Sterimol/B1: 2.56163	Sterimol/B2: 2.70864	Sterimol/B3: 3.34071
Sterimol/B4: 8.01799	Sterimol/L: 12.6105

Surface and Volume Properties
Accessible surface: 425.043	Positive charged surface: 237.496	Negative charged surface: 184.751	Volume: 214
Hydrophobic surface: 219.088	Hydrophilic surface: 205.955

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.