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ASINEX-ZINC04087886

 MMsINC code: MMs00302359
Type: Neutral
Formula: C5H8N2O2
SMILES:   O=C1N(CCC1)C(=O)N
InChI:   InChI=1/C5H8N2O2/c6-5(9)7-3-1-2-4(7)8/h1-3H2,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.64848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.22417  SlogP: -0.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876542  Sterimol/B1: 2.26409  Sterimol/B2: 2.54957  Sterimol/B3: 2.87932
  Sterimol/B4: 5.09953  Sterimol/L: 9.00226 
 
 Surface and Volume Properties
  Accessible surface: 289.65  Positive charged surface: 196.732  Negative charged surface: 92.9174  Volume: 116
  Hydrophobic surface: 142.385  Hydrophilic surface: 147.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.