MMsINC Database Search


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MMsINC code: MMs02196424

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C(\C=C(\O)/NC(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C15H12N2O3/c18-13(11-5-2-1-3-6-11)9-14(19)17-15(20)12-7-4-8-16-10-12/h1-10,19H,(H,17,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1891 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.60798	SlogP: 2.0937	Reactive groups: 1

Topological Properties
Globularity: 0.0319295	Sterimol/B1: 2.78547	Sterimol/B2: 3.28606	Sterimol/B3: 3.46571
Sterimol/B4: 6.22669	Sterimol/L: 15.6671

Surface and Volume Properties
Accessible surface: 488.832	Positive charged surface: 284.279	Negative charged surface: 204.553	Volume: 249.25
Hydrophobic surface: 373.902	Hydrophilic surface: 114.93

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

search links for this molecule:

Parent related molecule:

MMs02196423
NANOSIN-ZINC01509879