MMsINC Database Search


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MMsINC code: MMs03944781

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C1NC(Nc2c1cccc2)(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H12N2O3/c18-13-11-8-4-5-9-12(11)16-15(17-13,14(19)20)10-6-2-1-3-7-10/h1-9,16H,(H,17,18)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7428 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -3.29601	SlogP: 2.091	Reactive groups: 0

Topological Properties
Globularity: 0.337937	Sterimol/B1: 2.39849	Sterimol/B2: 3.60486	Sterimol/B3: 4.76104
Sterimol/B4: 7.02777	Sterimol/L: 11.0969

Surface and Volume Properties
Accessible surface: 462.168	Positive charged surface: 246.623	Negative charged surface: 215.546	Volume: 243.625
Hydrophobic surface: 311.867	Hydrophilic surface: 150.301

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

MMs03944782
TIMTEC-ZINC00039249