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APOLLO-ZINC01494997

 MMsINC code: MMs00049321
Type: Neutral
Formula: C5H4N2O2
SMILES:   OC(=O)c1cncnc1
InChI:   InChI=1/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.099 g/mol  logS: -0.25714  SlogP: 0.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85905e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 2.49055
  Sterimol/B4: 4.74484  Sterimol/L: 9.75242 
 
 Surface and Volume Properties
  Accessible surface: 270.691  Positive charged surface: 191.316  Negative charged surface: 79.3756  Volume: 106.625
  Hydrophobic surface: 108.628  Hydrophilic surface: 162.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00049322
APOLLO-ZINC01494997