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NANOSIN-ZINC04087396

 MMsINC code: MMs02204151
Type: Neutral
Formula: C4H5N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)N
InChI:   InChI=1/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.117 g/mol  logS: -1.14225  SlogP: -0.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445126  Sterimol/B1: 2.56508  Sterimol/B2: 2.86262  Sterimol/B3: 2.8665
  Sterimol/B4: 6.58395  Sterimol/L: 9.09251 
 
 Surface and Volume Properties
  Accessible surface: 297.031  Positive charged surface: 174.086  Negative charged surface: 122.944  Volume: 119.25
  Hydrophobic surface: 25.5189  Hydrophilic surface: 271.5121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.