MMsINC Database Search


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MMsINC code: MMs02693901

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O3/c1-10-2-4-11(5-3-10)15(20)17-16-9-12-6-7-13(18)8-14(12)19/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)=89.9913 kcal/mol

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

Topological Properties
Globularity: 0.00412178	Sterimol/B1: 2.19376	Sterimol/B2: 2.51244	Sterimol/B3: 3.56659
Sterimol/B4: 4.48777	Sterimol/L: 18.0618

Surface and Volume Properties
Accessible surface: 520.548	Positive charged surface: 308.554	Negative charged surface: 211.995	Volume: 257.625
Hydrophobic surface: 363.92	Hydrophilic surface: 156.628

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.