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APOLLO-ZINC01665875

 MMsINC code: MMs00049707
Type: Neutral
Formula: C4H10N4O2
SMILES:   O=[N+]([O-])NC(NCCC)=N
InChI:   InChI=1/C4H10N4O2/c1-2-3-6-4(5)7-8(9)10/h2-3H2,1H3,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.15 g/mol  logS: -1.2067  SlogP: -0.29793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320657  Sterimol/B1: 2.38005  Sterimol/B2: 2.3969  Sterimol/B3: 3.01857
  Sterimol/B4: 3.22141  Sterimol/L: 12.5139 
 
 Surface and Volume Properties
  Accessible surface: 329.826  Positive charged surface: 196.24  Negative charged surface: 133.586  Volume: 130
  Hydrophobic surface: 128.25  Hydrophilic surface: 201.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.