MMsINC Database Search


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MMsINC code: MMs00713952

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O(CC(=O)NC(C)c1nc2c(n1CC=C)cccc2)C

InChI:

InChI=1/C15H19N3O2/c1-4-9-18-13-8-6-5-7-12(13)17-15(18)11(2)16-14(19)10-20-3/h4-8,11H,1,9-10H2,2-3H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1269 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.64262	SlogP: 2.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0885718	Sterimol/B1: 2.16875	Sterimol/B2: 4.29578	Sterimol/B3: 5.38017
Sterimol/B4: 6.60069	Sterimol/L: 15.8873

Surface and Volume Properties
Accessible surface: 540.523	Positive charged surface: 357.278	Negative charged surface: 183.246	Volume: 275
Hydrophobic surface: 393.794	Hydrophilic surface: 146.729

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.