MMsINC Database Search


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MMsINC code: MMs03078348

Type: Ionized
Formula: C₅H₁₃N₂O₂+

SMILES:

O=C([O-])C([NH3+])CC([NH3+])C

InChI:

InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.3692 kcal/mol

Physical Properties
Molecular Weight: 133.171 g/mol	logS: 0.29025	SlogP: -3.6327	Reactive groups: 0

Topological Properties
Globularity: 0.122511	Sterimol/B1: 2.50119	Sterimol/B2: 2.76264	Sterimol/B3: 3.0048
Sterimol/B4: 4.94214	Sterimol/L: 9.46211

Surface and Volume Properties
Accessible surface: 313.505	Positive charged surface: 243.59	Negative charged surface: 69.9148	Volume: 131.625
Hydrophobic surface: 113.213	Hydrophilic surface: 200.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
Chiral centers: 2

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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Parent related molecule:

MMs03078347
PUBCHEM-ZINC03869236