MMsINC Database Search


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MMsINC code: MMs03678204

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

OC(=O)c1cccnc1C(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H12N2O5/c18-13(12-10(14(19)20)7-4-8-16-12)17-11(15(21)22)9-5-2-1-3-6-9/h1-8,11H,(H,17,18)(H,19,20)(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7818 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -2.15893	SlogP: 1.431	Reactive groups: 0

Topological Properties
Globularity: 0.171284	Sterimol/B1: 3.18869	Sterimol/B2: 3.66555	Sterimol/B3: 5.26595
Sterimol/B4: 6.01412	Sterimol/L: 13.8228

Surface and Volume Properties
Accessible surface: 514.864	Positive charged surface: 296.04	Negative charged surface: 218.824	Volume: 260.625
Hydrophobic surface: 307.923	Hydrophilic surface: 206.941

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03678205
PUBCHEM-ZINC06344643