MMsINC Database Search


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MMsINC code: MMs01175882

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NC(C)C)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C15H19N3O/c1-10(2)16-15(19)14-11(3)17-18(12(14)4)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8291 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.96612	SlogP: 2.62734	Reactive groups: 0

Topological Properties
Globularity: 0.0739029	Sterimol/B1: 2.26717	Sterimol/B2: 2.89704	Sterimol/B3: 4.39238
Sterimol/B4: 7.08403	Sterimol/L: 15.5547

Surface and Volume Properties
Accessible surface: 517.306	Positive charged surface: 308.611	Negative charged surface: 208.695	Volume: 268
Hydrophobic surface: 423.01	Hydrophilic surface: 94.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.