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PUBCHEM-ZINC01596506

 MMsINC code: MMs02815811
Type: Neutral
Formula: C4H3N5O2
SMILES:   o1[n+]([O-])c2c(ncnc2N)n1
InChI:   InChI=1/C4H3N5O2/c5-3-2-4(7-1-6-3)8-11-9(2)10/h1H,(H2,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.101 g/mol  logS: -1.87232  SlogP: -1.1666  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.33207e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09782  Sterimol/B3: 4.28531
  Sterimol/B4: 4.46708  Sterimol/L: 9.48182 
 
 Surface and Volume Properties
  Accessible surface: 277.253  Positive charged surface: 136.109  Negative charged surface: 141.144  Volume: 113.375
  Hydrophobic surface: 51.8454  Hydrophilic surface: 225.4076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.