MMsINC Database Search


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MMsINC code: MMs00309971

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C1Nc2c(NC1CC(=O)NC(C)C)cccc2

InChI:

InChI=1/C13H17N3O2/c1-8(2)14-12(17)7-11-13(18)16-10-6-4-3-5-9(10)15-11/h3-6,8,11,15H,7H2,1-2H3,(H,14,17)(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5663 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.24118	SlogP: 1.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0919895	Sterimol/B1: 2.38733	Sterimol/B2: 3.27573	Sterimol/B3: 4.39172
Sterimol/B4: 6.91177	Sterimol/L: 13.5917

Surface and Volume Properties
Accessible surface: 479.568	Positive charged surface: 312.971	Negative charged surface: 166.597	Volume: 241
Hydrophobic surface: 320.911	Hydrophilic surface: 158.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.