MMsINC Database Search


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MMsINC code: MMs01836716

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)N)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H19N3O2/c1-15(2,3)11-6-4-10(5-7-11)14-17-13(20-18-14)9-8-12(16)19/h4-7H,8-9H2,1-3H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1007 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -5.39882	SlogP: 2.45197	Reactive groups: 0

Topological Properties
Globularity: 0.0453836	Sterimol/B1: 2.12931	Sterimol/B2: 3.75089	Sterimol/B3: 4.2767
Sterimol/B4: 4.86465	Sterimol/L: 17.4554

Surface and Volume Properties
Accessible surface: 532.177	Positive charged surface: 338.079	Negative charged surface: 194.098	Volume: 270.75
Hydrophobic surface: 321.98	Hydrophilic surface: 210.197

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.