MMsINC Database Search


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MMsINC code: MMs00794412

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1ccccc1C(=O)N\N=C(\C)/c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.297 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.12041	SlogP: 2.2518	Reactive groups: 0

Topological Properties
Globularity: 0.00571871	Sterimol/B1: 2.03192	Sterimol/B2: 2.19459	Sterimol/B3: 2.51315
Sterimol/B4: 6.42349	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 498.517	Positive charged surface: 284.256	Negative charged surface: 214.261	Volume: 254.375
Hydrophobic surface: 374.821	Hydrophilic surface: 123.696

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.