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LOPAC-ZINC03791818

 MMsINC code: MMs02125840
Type: Neutral
Formula: C4H8N2O2
SMILES:   O=C1N(O)CCC1N
InChI:   InChI=1/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.39153  SlogP: -1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136592  Sterimol/B1: 2.26227  Sterimol/B2: 2.53462  Sterimol/B3: 3.02758
  Sterimol/B4: 5.21228  Sterimol/L: 8.60615 
 
 Surface and Volume Properties
  Accessible surface: 277.567  Positive charged surface: 199.759  Negative charged surface: 77.8078  Volume: 104.75
  Hydrophobic surface: 118.122  Hydrophilic surface: 159.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.