MMsINC Database Search


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MMsINC code: MMs01956843

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-12(2)19-17(22)14-10-6-7-11-15(14)18-20-16(21-23-18)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.617 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -6.83812	SlogP: 3.5418	Reactive groups: 0

Topological Properties
Globularity: 0.0345223	Sterimol/B1: 2.28597	Sterimol/B2: 2.52802	Sterimol/B3: 4.80176
Sterimol/B4: 9.17667	Sterimol/L: 16.0669

Surface and Volume Properties
Accessible surface: 576.442	Positive charged surface: 335.042	Negative charged surface: 241.4	Volume: 299.375
Hydrophobic surface: 462.712	Hydrophilic surface: 113.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.