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APOLLO-ZINC01686180

 MMsINC code: MMs00049793
Type: Neutral
Formula: C5H6N2O3
SMILES:   O=C1NC(=O)NC(=C1)CO
InChI:   InChI=1/C5H6N2O3/c8-2-3-1-4(9)7-5(10)6-3/h1,8H,2H2,(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.114 g/mol  logS: -0.50931  SlogP: -1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505574  Sterimol/B1: 2.60215  Sterimol/B2: 2.64019  Sterimol/B3: 2.70716
  Sterimol/B4: 5.27443  Sterimol/L: 9.37014 
 
 Surface and Volume Properties
  Accessible surface: 292.766  Positive charged surface: 175.514  Negative charged surface: 117.252  Volume: 116
  Hydrophobic surface: 75.4684  Hydrophilic surface: 217.2976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.