MMsINC Database Search


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MMsINC code: MMs01731622

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1C(=N\C(=C\Nc2ccc(OC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C17H14N2O3/c1-21-14-9-7-13(8-10-14)18-11-15-17(20)22-16(19-15)12-5-3-2-4-6-12/h2-11,18H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6809 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.69704	SlogP: 2.9521	Reactive groups: 0

Topological Properties
Globularity: 0.00184181	Sterimol/B1: 2.37429	Sterimol/B2: 2.3761	Sterimol/B3: 2.85889
Sterimol/B4: 6.36632	Sterimol/L: 19.0822

Surface and Volume Properties
Accessible surface: 549.747	Positive charged surface: 322.943	Negative charged surface: 226.804	Volume: 277.375
Hydrophobic surface: 453.157	Hydrophilic surface: 96.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.