MMsINC Database Search


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MMsINC code: MMs01515276

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1ccccc1C(NNC(=O)c1ccc(O)cc1)=C

InChI:

InChI=1/C15H14N2O3/c1-10(13-4-2-3-5-14(13)19)16-17-15(20)11-6-8-12(18)9-7-11/h2-9,16,18-19H,1H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5926 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.83408	SlogP: 2.0031	Reactive groups: 1

Topological Properties
Globularity: 0.0352393	Sterimol/B1: 2.23481	Sterimol/B2: 3.06471	Sterimol/B3: 3.65762
Sterimol/B4: 5.74268	Sterimol/L: 17.1118

Surface and Volume Properties
Accessible surface: 510.71	Positive charged surface: 279.654	Negative charged surface: 231.056	Volume: 255.5
Hydrophobic surface: 327.683	Hydrophilic surface: 183.027

Pharmacophoric Properties
Hydrogen bond donors: 4	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.