MMsINC Database Search


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MMsINC code: MMs03404021

Type: Neutral
Formula: C₆H₁₃N₂O₂-

SMILES:

OC(=O)C([NH-])CCCCN

InChI:

InChI=1/C6H13N2O2/c7-4-2-1-3-5(8)6(9)10/h5,8H,1-4,7H2,(H,9,10)/q-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5418 kcal/mol

Physical Properties
Molecular Weight: 145.182 g/mol	logS: 0.4012	SlogP: -0.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0720788	Sterimol/B1: 2.66352	Sterimol/B2: 3.23708	Sterimol/B3: 3.51621
Sterimol/B4: 3.59469	Sterimol/L: 12.1106

Surface and Volume Properties
Accessible surface: 354.536	Positive charged surface: 255.432	Negative charged surface: 99.1038	Volume: 145.125
Hydrophobic surface: 149.737	Hydrophilic surface: 204.799

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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: no related molecules available.