MMsINC Database Search


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MMsINC code: MMs02157951

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)N(C(C)C)CCC#N

InChI:

InChI=1/C13H17N3O/c1-11(2)16(10-6-9-14)13(17)15-12-7-4-3-5-8-12/h3-5,7-8,11H,6,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8179 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -2.23591	SlogP: 2.84258	Reactive groups: 0

Topological Properties
Globularity: 0.0792368	Sterimol/B1: 2.22475	Sterimol/B2: 3.50073	Sterimol/B3: 4.51805
Sterimol/B4: 6.58133	Sterimol/L: 13.8856

Surface and Volume Properties
Accessible surface: 478.802	Positive charged surface: 287.417	Negative charged surface: 191.384	Volume: 240.625
Hydrophobic surface: 330.315	Hydrophilic surface: 148.487

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.