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PUBCHEM-ZINC05516031

 MMsINC code: MMs03294958
Type: Neutral
Formula: C12H21N7O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])N1CCN(CC1)CC
InChI:   InChI=1/C12H21N7O3/c1-2-17-4-6-18(7-5-17)12-15-10(13)9(19(21)22)11(16-12)14-3-8-20/h20H,2-8H2,1H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=86.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.346 g/mol  logS: -1.91838  SlogP: -0.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470016  Sterimol/B1: 2.54204  Sterimol/B2: 4.10206  Sterimol/B3: 4.34981
  Sterimol/B4: 7.1748  Sterimol/L: 15.6947 
 
 Surface and Volume Properties
  Accessible surface: 560.522  Positive charged surface: 423.762  Negative charged surface: 136.76  Volume: 283.125
  Hydrophobic surface: 295.604  Hydrophilic surface: 264.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03294959
PUBCHEM-ZINC05516031