MMsINC Database Search


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MMsINC code: MMs01340173

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CC(=O)N1CC(CCC1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C16H19N3O2/c1-12-5-4-8-19(9-12)15(20)10-21-16-13-6-2-3-7-14(13)17-11-18-16/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5692 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.51856	SlogP: 2.2671	Reactive groups: 0

Topological Properties
Globularity: 0.0245466	Sterimol/B1: 2.72274	Sterimol/B2: 3.04982	Sterimol/B3: 3.37576
Sterimol/B4: 6.6789	Sterimol/L: 16.6231

Surface and Volume Properties
Accessible surface: 541.507	Positive charged surface: 381.925	Negative charged surface: 153.907	Volume: 281
Hydrophobic surface: 410.264	Hydrophilic surface: 131.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.