MMsINC Database Search


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MMsINC code: MMs00493094

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1ccccc1C(=O)N\N=C\c1ccc(cc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9095 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.28817	SlogP: 2.17012	Reactive groups: 0

Topological Properties
Globularity: 0.00445879	Sterimol/B1: 2.2414	Sterimol/B2: 2.51381	Sterimol/B3: 3.77784
Sterimol/B4: 4.59915	Sterimol/L: 17.4841

Surface and Volume Properties
Accessible surface: 515.837	Positive charged surface: 310.623	Negative charged surface: 205.214	Volume: 256
Hydrophobic surface: 372.572	Hydrophilic surface: 143.265

Pharmacophoric Properties
Hydrogen bond donors: 3	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.