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PUBCHEM-ZINC05174369

 MMsINC code: MMs03220340
Type: Neutral
Formula: C5H6N4O3
SMILES:   O(C)c1nc(N)c([N+](=O)[O-])cn1
InChI:   InChI=1/C5H6N4O3/c1-12-5-7-2-3(9(10)11)4(6)8-5/h2H,1H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.76223  SlogP: -0.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142036  Sterimol/B1: 2.37254  Sterimol/B2: 2.37739  Sterimol/B3: 3.88634
  Sterimol/B4: 4.20796  Sterimol/L: 11.3827 
 
 Surface and Volume Properties
  Accessible surface: 327.877  Positive charged surface: 215.822  Negative charged surface: 112.055  Volume: 135.75
  Hydrophobic surface: 139.622  Hydrophilic surface: 188.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.