MMsINC Database Search


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MMsINC code: MMs02246550

Type: Neutral
Formula: C₁₂H₈N₂O₃

SMILES:

O=C1N(C)C(=O)c2n(c3c(c2)cccc3)C1=O

InChI:

InChI=1/C12H8N2O3/c1-13-10(15)9-6-7-4-2-3-5-8(7)14(9)12(17)11(13)16/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0297 kcal/mol

Physical Properties
Molecular Weight: 228.207 g/mol	logS: -2.68531	SlogP: 0.8937	Reactive groups: 0

Topological Properties
Globularity: 0.00693678	Sterimol/B1: 2.0995	Sterimol/B2: 2.51301	Sterimol/B3: 4.08815
Sterimol/B4: 4.58656	Sterimol/L: 12.8244

Surface and Volume Properties
Accessible surface: 403.067	Positive charged surface: 213.043	Negative charged surface: 184.021	Volume: 198.625
Hydrophobic surface: 277.212	Hydrophilic surface: 125.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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.