MMsINC Database Search


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MMsINC code: MMs00427625

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1C(NC(=O)C(C)C)C)-c1ccccc1C

InChI:

InChI=1/C15H19N3O2/c1-9(2)14(19)16-11(4)15-17-13(18-20-15)12-8-6-5-7-10(12)3/h5-9,11H,1-4H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8376 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.54189	SlogP: 2.97372	Reactive groups: 0

Topological Properties
Globularity: 0.0707953	Sterimol/B1: 2.20542	Sterimol/B2: 3.65869	Sterimol/B3: 4.09102
Sterimol/B4: 6.44892	Sterimol/L: 16.6793

Surface and Volume Properties
Accessible surface: 538.155	Positive charged surface: 331.705	Negative charged surface: 206.45	Volume: 274.25
Hydrophobic surface: 411.775	Hydrophilic surface: 126.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.