MMsINC Database Search


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MMsINC code: MMs00582347

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ccc(N)cc1C)C

InChI:

InChI=1/C13H19N3O/c1-10-9-12(14)3-4-13(10)16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.497 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -1.41642	SlogP: 1.24572	Reactive groups: 0

Topological Properties
Globularity: 0.110868	Sterimol/B1: 1.97651	Sterimol/B2: 3.14044	Sterimol/B3: 4.18486
Sterimol/B4: 6.66843	Sterimol/L: 14.531

Surface and Volume Properties
Accessible surface: 457.152	Positive charged surface: 328.615	Negative charged surface: 128.536	Volume: 237.375
Hydrophobic surface: 346.061	Hydrophilic surface: 111.091

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