MMsINC Database Search


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MMsINC code: MMs02430585

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

Oc1ccccc1\C=N/N=C/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H12N2O3/c18-14-4-2-1-3-13(14)10-17-16-9-11-5-7-12(8-6-11)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)=98.6113 kcal/mol

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

Topological Properties
Globularity: 0.0100778	Sterimol/B1: 2.097	Sterimol/B2: 3.14834	Sterimol/B3: 3.2002
Sterimol/B4: 6.47745	Sterimol/L: 15.2545

Surface and Volume Properties
Accessible surface: 492.007	Positive charged surface: 291.328	Negative charged surface: 200.679	Volume: 250.375
Hydrophobic surface: 288.17	Hydrophilic surface: 203.837

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

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Ions/Tautomers related molecules

MMs02430586
NCID-ZINC05030488