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PUBCHEM-ZINC05336167

 MMsINC code: MMs03243505
Type: Neutral
Formula: C9H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC(N)C
InChI:   InChI=1/C9H12N4O4/c1-6(10)5-11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=81.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -2.78037  SlogP: 1.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399395  Sterimol/B1: 2.54515  Sterimol/B2: 3.14008  Sterimol/B3: 3.28025
  Sterimol/B4: 6.14351  Sterimol/L: 14.0855 
 
 Surface and Volume Properties
  Accessible surface: 434.104  Positive charged surface: 206.203  Negative charged surface: 227.901  Volume: 205.75
  Hydrophobic surface: 201.544  Hydrophilic surface: 232.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03243506
PUBCHEM-ZINC05336167