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APOLLO-ZINC00160063

 MMsINC code: MMs00045672
Type: Neutral
Formula: C5H11N3O2
SMILES:   O1CCN(CC1)C(=O)NN
InChI:   InChI=1/C5H11N3O2/c6-7-5(9)8-1-3-10-4-2-8/h1-4,6H2,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: 0.12426  SlogP: -1.0981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111915  Sterimol/B1: 2.44877  Sterimol/B2: 2.72642  Sterimol/B3: 3.3982
  Sterimol/B4: 5.27398  Sterimol/L: 10.1089 
 
 Surface and Volume Properties
  Accessible surface: 319.953  Positive charged surface: 258.438  Negative charged surface: 61.5149  Volume: 134.625
  Hydrophobic surface: 178.552  Hydrophilic surface: 141.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.