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PUBCHEM-ZINC05112906

 MMsINC code: MMs03201313
Type: Ionized
Formula: C4H11N2O2+
SMILES:   O=C(NO)CCC[NH3+]
InChI:   InChI=1/C4H10N2O2/c5-3-1-2-4(7)6-8/h8H,1-3,5H2,(H,6,7)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.144 g/mol  logS: 0.57685  SlogP: -1.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519805  Sterimol/B1: 2.37917  Sterimol/B2: 2.38064  Sterimol/B3: 2.96387
  Sterimol/B4: 3.05738  Sterimol/L: 11.2777 
 
 Surface and Volume Properties
  Accessible surface: 310.464  Positive charged surface: 238.324  Negative charged surface: 72.1396  Volume: 117.375
  Hydrophobic surface: 102.861  Hydrophilic surface: 207.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03201312
PUBCHEM-ZINC05112906