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ACROSORGANICS-ZINC01580826

 MMsINC code: MMs00009499
Type: Neutral
Formula: C4H4N2O3
SMILES:   OC1=CNC(=O)NC1=O
InChI:   InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.087 g/mol  logS: -0.08713  SlogP: -0.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.18646e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09799  Sterimol/B3: 2.52034
  Sterimol/B4: 4.98652  Sterimol/L: 8.79945 
 
 Surface and Volume Properties
  Accessible surface: 257.119  Positive charged surface: 141.7  Negative charged surface: 115.419  Volume: 99.25
  Hydrophobic surface: 56.4192  Hydrophilic surface: 200.6998
 
 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.