MMsINC Database Search


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MMsINC code: MMs02211799

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc(O)cc1

InChI:

InChI=1/C15H14N2O3/c1-10(11-2-6-13(18)7-3-11)16-17-15(20)12-4-8-14(19)9-5-12/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)=92.564 kcal/mol

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

Topological Properties
Globularity: 0.00449719	Sterimol/B1: 2.05601	Sterimol/B2: 2.20724	Sterimol/B3: 2.503
Sterimol/B4: 6.09527	Sterimol/L: 17.6034

Surface and Volume Properties
Accessible surface: 511.752	Positive charged surface: 282.632	Negative charged surface: 229.12	Volume: 255.5
Hydrophobic surface: 351.326	Hydrophilic surface: 160.426

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.