MMsINC Database Search


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MMsINC code: MMs00088817

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1-c1nc2c(n1C)ccnc2

InChI:

InChI=1/C16H17N3O3/c1-19-12-5-6-17-9-11(12)18-16(19)10-7-14(21-3)15(22-4)8-13(10)20-2/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.186 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.27725	SlogP: 3.0203	Reactive groups: 0

Topological Properties
Globularity: 0.0633809	Sterimol/B1: 2.19936	Sterimol/B2: 4.45834	Sterimol/B3: 4.66291
Sterimol/B4: 7.55309	Sterimol/L: 15.9053

Surface and Volume Properties
Accessible surface: 534.715	Positive charged surface: 453.765	Negative charged surface: 80.9494	Volume: 285.625
Hydrophobic surface: 478.514	Hydrophilic surface: 56.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.