MMsINC Database Search


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MMsINC code: MMs02258915

Type: Neutral
Formula: C₁₂H₈N₂O₄

SMILES:

O=C1NC(=O)CC1N1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C12H8N2O4/c15-9-5-8(10(16)13-9)14-11(17)6-3-1-2-4-7(6)12(14)18/h1-4,8H,5H2,(H,13,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5928 kcal/mol

Physical Properties
Molecular Weight: 244.206 g/mol	logS: -2.52537	SlogP: -0.3023	Reactive groups: 0

Topological Properties
Globularity: 0.0862678	Sterimol/B1: 3.22044	Sterimol/B2: 4.19672	Sterimol/B3: 4.19935
Sterimol/B4: 4.31023	Sterimol/L: 12.8147

Surface and Volume Properties
Accessible surface: 418.75	Positive charged surface: 205.933	Negative charged surface: 212.817	Volume: 204.75
Hydrophobic surface: 225.247	Hydrophilic surface: 193.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.