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ACROSORGANICS-ZINC00895589

 MMsINC code: MMs00008174
Type: Neutral
Formula: C3H4N2O2
SMILES:   O=C1NC(=O)NC1
InChI:   InChI=1/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.077 g/mol  logS: -0.14048  SlogP: -1.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889235  Sterimol/B1: 2.38078  Sterimol/B2: 2.38232  Sterimol/B3: 2.82536
  Sterimol/B4: 4.12198  Sterimol/L: 7.50022 
 
 Surface and Volume Properties
  Accessible surface: 237.071  Positive charged surface: 151.908  Negative charged surface: 85.1629  Volume: 80.625
  Hydrophobic surface: 43.1391  Hydrophilic surface: 193.9319
 
 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.