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IFLAB-ZINC03866076

 MMsINC code: MMs02005848
Type: Neutral
Formula: C4H4N4O3
SMILES:   O=C1N=CNC(N)=C1[N+](=O)[O-]
InChI:   InChI=1/C4H4N4O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H3,5,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.101 g/mol  logS: -1.43526  SlogP: -1.451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000762614  Sterimol/B1: 2.09181  Sterimol/B2: 2.10602  Sterimol/B3: 4.1055
  Sterimol/B4: 4.44818  Sterimol/L: 9.22606 
 
 Surface and Volume Properties
  Accessible surface: 282.663  Positive charged surface: 156.122  Negative charged surface: 126.541  Volume: 114
  Hydrophobic surface: 21.5904  Hydrophilic surface: 261.0726
 
 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.