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NCID-ZINC01669837

MMsINC code: MMs02305919

Type: Neutral
Formula: C₈H₁₇N₃O

SMILES:

O=C(NCC)N1CCN(CC1)C

InChI:

InChI=1/C8H17N3O/c1-3-9-8(12)11-6-4-10(2)5-7-11/h3-7H2,1-2H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3106 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.244 g/mol	logS: 0.12772	SlogP: -0.0367	Reactive groups: 0

Topological Properties
Globularity: 0.0739361	Sterimol/B1: 2.69461	Sterimol/B2: 2.86098	Sterimol/B3: 3.75773
Sterimol/B4: 4.84937	Sterimol/L: 13.0894

Surface and Volume Properties
Accessible surface: 393.303	Positive charged surface: 343.048	Negative charged surface: 50.2551	Volume: 182.875
Hydrophobic surface: 326.538	Hydrophilic surface: 66.765

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

MMs02305920
NCID-ZINC01669837