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ACROSORGANICS-ZINC01529518

 MMsINC code: MMs00008870
Type: Neutral
Formula: C4H6N2O2
SMILES:   O=C1NCC(=O)NC1
InChI:   InChI=1/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: -0.08452  SlogP: -1.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125702  Sterimol/B1: 2.22837  Sterimol/B2: 2.51549  Sterimol/B3: 3.59888
  Sterimol/B4: 4.03984  Sterimol/L: 7.57164 
 
 Surface and Volume Properties
  Accessible surface: 259.362  Positive charged surface: 182.431  Negative charged surface: 76.9308  Volume: 97.125
  Hydrophobic surface: 83.4654  Hydrophilic surface: 175.8966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.