MMsINC Database Search


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MMsINC code: MMs00098145

Type: Neutral
Formula: C₁₂H₁₉N₃O

SMILES:

OCCN1CCN(CC1)c1ccc(N)cc1

InChI:

InChI=1/C12H19N3O/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.368 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -0.87736	SlogP: 0.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0648517	Sterimol/B1: 2.38787	Sterimol/B2: 2.94384	Sterimol/B3: 4.16629
Sterimol/B4: 5.09819	Sterimol/L: 14.8785

Surface and Volume Properties
Accessible surface: 452.522	Positive charged surface: 359.209	Negative charged surface: 93.3127	Volume: 225.875
Hydrophobic surface: 326.41	Hydrophilic surface: 126.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00098146
ASINEX-ZINC00244403