MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02430587

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

Oc1ccccc1\C=N\N=C/c1ccccc1C(O)=O

InChI:

InChI=1/C15H12N2O3/c18-14-8-4-2-6-12(14)10-17-16-9-11-5-1-3-7-13(11)15(19)20/h1-10,18H,(H,19,20)/b16-9-,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.425 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -3.10035	SlogP: 2.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0285002	Sterimol/B1: 2.097	Sterimol/B2: 2.99098	Sterimol/B3: 3.51836
Sterimol/B4: 6.15563	Sterimol/L: 15.1076

Surface and Volume Properties
Accessible surface: 471.929	Positive charged surface: 294.927	Negative charged surface: 177.002	Volume: 251.25
Hydrophobic surface: 315.291	Hydrophilic surface: 156.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules

MMs02430588
NCID-ZINC05030490