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MMsINC code: MMs00009412

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1\C=N\CC\N=C\c1ccccc1O

InChI:

InChI=1/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3601 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.65708	SlogP: 2.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0293818	Sterimol/B1: 2.39488	Sterimol/B2: 2.3984	Sterimol/B3: 3.31408
Sterimol/B4: 5.22305	Sterimol/L: 18.5147

Surface and Volume Properties
Accessible surface: 547.589	Positive charged surface: 367.224	Negative charged surface: 180.365	Volume: 269
Hydrophobic surface: 438.58	Hydrophilic surface: 109.009

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

MMs00009413
ACROSORGANICS-ZINC01577153