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APOLLO-ZINC04206650

 MMsINC code: MMs00056887
Type: Neutral
Formula: C3H5N3O2
SMILES:   O=C1NC(=O)N(N)C1
InChI:   InChI=1/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.092 g/mol  logS: -0.12041  SlogP: -1.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619533  Sterimol/B1: 2.13205  Sterimol/B2: 2.35116  Sterimol/B3: 2.40757
  Sterimol/B4: 5.05555  Sterimol/L: 8.56098 
 
 Surface and Volume Properties
  Accessible surface: 257.773  Positive charged surface: 165.241  Negative charged surface: 92.5315  Volume: 92.875
  Hydrophobic surface: 39.7248  Hydrophilic surface: 218.0482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.