MMsINC Database Search


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MMsINC code: MMs00068289

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1n2c(C=CC=C2)cn1

InChI:

InChI=1/C16H16N2O3/c1-19-13-8-11(9-14(20-2)15(13)21-3)16-17-10-12-6-4-5-7-18(12)16/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.038 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.77362	SlogP: 3.0734	Reactive groups: 0

Topological Properties
Globularity: 0.0457124	Sterimol/B1: 2.36105	Sterimol/B2: 2.52009	Sterimol/B3: 3.79172
Sterimol/B4: 8.70283	Sterimol/L: 14.4585

Surface and Volume Properties
Accessible surface: 517.5	Positive charged surface: 391.783	Negative charged surface: 125.717	Volume: 272.125
Hydrophobic surface: 485.915	Hydrophilic surface: 31.585

Pharmacophoric Properties
Hydrogen bond donors: 0	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.