MMsINC Database Search


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MMsINC code: MMs00084491

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C15H14N2O3/c1-20-12-8-6-11(7-9-12)10-16-17-15(19)13-4-2-3-5-14(13)18/h2-10,18H,1H3,(H,17,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4384 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.22658	SlogP: 2.1647	Reactive groups: 0

Topological Properties
Globularity: 0.00304144	Sterimol/B1: 2.35695	Sterimol/B2: 2.39224	Sterimol/B3: 3.11382
Sterimol/B4: 5.72321	Sterimol/L: 18.2922

Surface and Volume Properties
Accessible surface: 523.014	Positive charged surface: 328.126	Negative charged surface: 194.889	Volume: 257.5
Hydrophobic surface: 401.822	Hydrophilic surface: 121.192

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: no related molecules available.