MMsINC Database Search


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MMsINC code: MMs01226357

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\NC(OC)=O

InChI:

InChI=1/C16H16N2O3/c1-20-16(19)18-17-11-14-9-5-6-10-15(14)21-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.642 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.66535	SlogP: 3.2219	Reactive groups: 0

Topological Properties
Globularity: 0.0761737	Sterimol/B1: 3.60604	Sterimol/B2: 3.63415	Sterimol/B3: 3.98795
Sterimol/B4: 5.83337	Sterimol/L: 14.0675

Surface and Volume Properties
Accessible surface: 502.209	Positive charged surface: 340.241	Negative charged surface: 161.968	Volume: 278.125
Hydrophobic surface: 402.64	Hydrophilic surface: 99.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.