MMsINC Database Search


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MMsINC code: MMs02814638

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)cnc(-c1ccncc1)c2O

InChI:

InChI=1/C16H14N2O3/c1-20-13-7-11-9-18-15(10-3-5-17-6-4-10)16(19)12(11)8-14(13)21-2/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.284 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -2.88047	SlogP: 3.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0232072	Sterimol/B1: 2.51144	Sterimol/B2: 2.6088	Sterimol/B3: 2.91674
Sterimol/B4: 7.48692	Sterimol/L: 15.2666

Surface and Volume Properties
Accessible surface: 511.444	Positive charged surface: 394.414	Negative charged surface: 101.587	Volume: 265.5
Hydrophobic surface: 434.91	Hydrophilic surface: 76.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.