MMsINC Database Search


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MMsINC code: MMs03545830

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O(CC(O)=O)c1c2c(n(nc2)-c2ccccc2)ccc1

InChI:

InChI=1/C15H12N2O3/c18-15(19)10-20-14-8-4-7-13-12(14)9-16-17(13)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4764 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -3.43169	SlogP: 2.4889	Reactive groups: 0

Topological Properties
Globularity: 0.0154359	Sterimol/B1: 2.58194	Sterimol/B2: 2.66795	Sterimol/B3: 4.292
Sterimol/B4: 4.637	Sterimol/L: 16.912

Surface and Volume Properties
Accessible surface: 493.98	Positive charged surface: 275.133	Negative charged surface: 213.103	Volume: 247.625
Hydrophobic surface: 371.369	Hydrophilic surface: 122.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03545831
PUBCHEM-ZINC06116846