MMsINC Database Search


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MMsINC code: MMs02137252

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C(=O)N(C)C)c1nc(nc(c1)-c1ccccc1)C1CC1

InChI:

InChI=1/C16H17N3O2/c1-19(2)16(20)21-14-10-13(11-6-4-3-5-7-11)17-15(18-14)12-8-9-12/h3-7,10,12H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.985 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.36936	SlogP: 3.0814	Reactive groups: 0

Topological Properties
Globularity: 0.0215313	Sterimol/B1: 2.53067	Sterimol/B2: 3.23112	Sterimol/B3: 4.02935
Sterimol/B4: 7.23316	Sterimol/L: 15.7894

Surface and Volume Properties
Accessible surface: 545.603	Positive charged surface: 379.511	Negative charged surface: 160.896	Volume: 279.875
Hydrophobic surface: 451.694	Hydrophilic surface: 93.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.