MMsINC Database Search


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MMsINC code: MMs02705276

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CNC(=O)c1ccccc1)c1nc(nc(c1)C)C(C)C

InChI:

InChI=1/C16H19N3O2/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8125 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.00457	SlogP: 2.67472	Reactive groups: 0

Topological Properties
Globularity: 0.155078	Sterimol/B1: 2.46269	Sterimol/B2: 2.48163	Sterimol/B3: 6.15098
Sterimol/B4: 7.58353	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 553.422	Positive charged surface: 345.22	Negative charged surface: 208.202	Volume: 287.625
Hydrophobic surface: 436.566	Hydrophilic surface: 116.856

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.