MMsINC Database Search


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MMsINC code: MMs00353848

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1cc(ccc1)\C=C\C(O)=O

InChI:

InChI=1/C17H12N2O3/c20-15(21)9-8-11-4-3-5-12(10-11)18-16-13-6-1-2-7-14(13)19-17(16)22/h1-10H,(H,20,21)(H,18,19,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1343 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.43457	SlogP: 2.8573	Reactive groups: 0

Topological Properties
Globularity: 0.102662	Sterimol/B1: 2.6175	Sterimol/B2: 3.58824	Sterimol/B3: 4.84582
Sterimol/B4: 7.4126	Sterimol/L: 15.6843

Surface and Volume Properties
Accessible surface: 514.666	Positive charged surface: 270.191	Negative charged surface: 244.474	Volume: 268.75
Hydrophobic surface: 308.627	Hydrophilic surface: 206.039

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

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Ions/Tautomers related molecules

MMs00353849
ASINEX-ZINC04587474