MMsINC Database Search


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MMsINC code: MMs01755320

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1c(OC)cc(cc1O)-c1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1702 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.12306	SlogP: 3.3223	Reactive groups: 0

Topological Properties
Globularity: 0.0414133	Sterimol/B1: 2.24726	Sterimol/B2: 2.36353	Sterimol/B3: 3.81457
Sterimol/B4: 7.62677	Sterimol/L: 15.8934

Surface and Volume Properties
Accessible surface: 517.591	Positive charged surface: 375.369	Negative charged surface: 142.223	Volume: 273
Hydrophobic surface: 439.13	Hydrophilic surface: 78.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.