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APOLLO-ZINC02457861

 MMsINC code: MMs00052242
Type: Neutral
Formula: C6H12N2O2
SMILES:   OC(=O)CN1CCNCC1
InChI:   InChI=1/C6H12N2O2/c9-6(10)5-8-3-1-7-2-4-8/h7H,1-5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.59995  SlogP: -1.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110782  Sterimol/B1: 2.56449  Sterimol/B2: 2.90265  Sterimol/B3: 3.42748
  Sterimol/B4: 4.70239  Sterimol/L: 10.5498 
 
 Surface and Volume Properties
  Accessible surface: 321.472  Positive charged surface: 267.069  Negative charged surface: 54.4027  Volume: 138.875
  Hydrophobic surface: 195.214  Hydrophilic surface: 126.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.