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NCID-ZINC01707678

MMsINC code: MMs02335826

Type: Neutral
Formula: C₆H₁₂N₂O₂

SMILES:

OC(=O)C1N(N)CCCC1

InChI:

InChI=1/C6H12N2O2/c7-8-4-2-1-3-5(8)6(9)10/h5H,1-4,7H2,(H,9,10)/t5-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5405 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.174 g/mol	logS: -0.0874	SlogP: -0.2008	Reactive groups: 0

Topological Properties
Globularity: 0.166473	Sterimol/B1: 2.44247	Sterimol/B2: 2.57362	Sterimol/B3: 3.25263
Sterimol/B4: 5.68229	Sterimol/L: 9.89115

Surface and Volume Properties
Accessible surface: 320.725	Positive charged surface: 239.949	Negative charged surface: 80.7766	Volume: 140.625
Hydrophobic surface: 176.325	Hydrophilic surface: 144.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02335827
NCID-ZINC01707678