MMsINC Database Search


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MMsINC code: MMs00704978

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O(CC)c1ccc(Nc2nc(C)c(cn2)C(OCC)=O)cc1

InChI:

InChI=1/C16H19N3O3/c1-4-21-13-8-6-12(7-9-13)19-16-17-10-14(11(3)18-16)15(20)22-5-2/h6-10H,4-5H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.364 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.90972	SlogP: 3.10402	Reactive groups: 0

Topological Properties
Globularity: 0.0178186	Sterimol/B1: 2.7203	Sterimol/B2: 3.10968	Sterimol/B3: 3.43837
Sterimol/B4: 7.17373	Sterimol/L: 18.2359

Surface and Volume Properties
Accessible surface: 589.037	Positive charged surface: 423.903	Negative charged surface: 165.134	Volume: 293.875
Hydrophobic surface: 457.884	Hydrophilic surface: 131.153

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.