MMsINC Database Search


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MMsINC code: MMs03290167

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(N(C)C)c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C14H17N3O/c1-11(12-7-5-4-6-8-12)17-10-15-9-13(17)14(18)16(2)3/h4-11H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6269 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.17128	SlogP: 2.2897	Reactive groups: 0

Topological Properties
Globularity: 0.141379	Sterimol/B1: 2.17906	Sterimol/B2: 3.10249	Sterimol/B3: 5.40711
Sterimol/B4: 5.87671	Sterimol/L: 13.2221

Surface and Volume Properties
Accessible surface: 466.059	Positive charged surface: 336.266	Negative charged surface: 129.793	Volume: 247.875
Hydrophobic surface: 403.269	Hydrophilic surface: 62.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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.