MMsINC Database Search


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MMsINC code: MMs02456974

Type: Neutral
Formula: C₇H₁₆N₂O₃

SMILES:

O1C(CN)C(O)C(N)CC1OC

InChI:

InChI=1/C7H16N2O3/c1-11-6-2-4(9)7(10)5(3-8)12-6/h4-7,10H,2-3,8-9H2,1H3/t4-,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5446 kcal/mol

Physical Properties
Molecular Weight: 176.216 g/mol	logS: 0.71266	SlogP: -1.6053	Reactive groups: 0

Topological Properties
Globularity: 0.246803	Sterimol/B1: 2.51493	Sterimol/B2: 3.22443	Sterimol/B3: 3.59181
Sterimol/B4: 6.4532	Sterimol/L: 9.69346

Surface and Volume Properties
Accessible surface: 365.833	Positive charged surface: 303.283	Negative charged surface: 62.5499	Volume: 168.75
Hydrophobic surface: 210.98	Hydrophilic surface: 154.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02456975
NCID-ZINC05374443