MMsINC Database Search


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MMsINC code: MMs02468090

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1ccc(O)cc1\C=N/N=C\c1cc(O)ccc1O

InChI:

InChI=1/C14H12N2O4/c17-11-1-3-13(19)9(5-11)7-15-16-8-10-6-12(18)2-4-14(10)20/h1-8,17-20H/b15-7-,16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.358 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -2.0451	SlogP: 1.962	Reactive groups: 0

Topological Properties
Globularity: 0.0400444	Sterimol/B1: 2.92841	Sterimol/B2: 3.228	Sterimol/B3: 3.8513
Sterimol/B4: 5.12759	Sterimol/L: 14.5357

Surface and Volume Properties
Accessible surface: 496.209	Positive charged surface: 319.85	Negative charged surface: 176.359	Volume: 244.5
Hydrophobic surface: 261.644	Hydrophilic surface: 234.565

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.