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PUBCHEM-ZINC05725691

 MMsINC code: MMs03360331
Type: Neutral
Formula: C4H6N6O3
SMILES:   O=C1NC2N(N=O)CN(N=O)C2N1
InChI:   InChI=1/C4H6N6O3/c11-4-5-2-3(6-4)10(8-13)1-9(2)7-12/h2-3H,1H2,(H2,5,6,11)/t2-,3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.131 g/mol  logS: 0.23045  SlogP: -1.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109528  Sterimol/B1: 2.6918  Sterimol/B2: 3.22009  Sterimol/B3: 4.50853
  Sterimol/B4: 4.55786  Sterimol/L: 9.73083 
 
 Surface and Volume Properties
  Accessible surface: 332.011  Positive charged surface: 153.469  Negative charged surface: 178.542  Volume: 135
  Hydrophobic surface: 200.109  Hydrophilic surface: 131.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.