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APOLLO-ZINC01707677

 MMsINC code: MMs00049864
Type: Ionized
Formula: C5H9N2O2-
SMILES:   O=C([O-])C1N(N)CCC1
InChI:   InChI=1/C5H10N2O2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3,6H2,(H,8,9)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.139 g/mol  logS: -0.14608  SlogP: -1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474774  Sterimol/B1: 2.40835  Sterimol/B2: 3.43436  Sterimol/B3: 3.44523
  Sterimol/B4: 4.97941  Sterimol/L: 8.00769 
 
 Surface and Volume Properties
  Accessible surface: 287.842  Positive charged surface: 184.27  Negative charged surface: 103.572  Volume: 119.625
  Hydrophobic surface: 144.562  Hydrophilic surface: 143.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00049863
APOLLO-ZINC01707677