MMsINC Database Search


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MMsINC code: MMs00994854

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)c2c1ccnc2

InChI:

InChI=1/C16H12N2O4/c19-14-11-6-7-17-9-12(11)15(20)18(14)13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1985 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -2.5018	SlogP: 1.37347	Reactive groups: 0

Topological Properties
Globularity: 0.180205	Sterimol/B1: 2.54277	Sterimol/B2: 3.54141	Sterimol/B3: 4.25391
Sterimol/B4: 9.23145	Sterimol/L: 12.426

Surface and Volume Properties
Accessible surface: 485.877	Positive charged surface: 286.023	Negative charged surface: 199.854	Volume: 263.875
Hydrophobic surface: 331.566	Hydrophilic surface: 154.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00994855
CHEMDIV-ZINC05190827