MMsINC Database Search


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MMsINC code: MMs00095400

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1c2c(OC(C)C1C(=O)Nc1ncccc1)cccc2

InChI:

InChI=1/C15H14N2O3/c1-10-14(15(18)17-13-8-4-5-9-16-13)20-12-7-3-2-6-11(12)19-10/h2-10,14H,1H3,(H,16,17,18)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0479 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.01124	SlogP: 2.2486	Reactive groups: 0

Topological Properties
Globularity: 0.129675	Sterimol/B1: 2.15096	Sterimol/B2: 3.54417	Sterimol/B3: 4.2134
Sterimol/B4: 7.60943	Sterimol/L: 13.3666

Surface and Volume Properties
Accessible surface: 477.565	Positive charged surface: 299.445	Negative charged surface: 178.12	Volume: 251.75
Hydrophobic surface: 393.694	Hydrophilic surface: 83.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.