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PUBCHEM-ZINC05249701

 MMsINC code: MMs03228115
Type: Neutral
Formula: C12H20N6O3
SMILES:   OCCNc1nc(N2CC(CCC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C12H20N6O3/c1-8-3-2-5-17(7-8)11-9(18(20)21)10(13)15-12(16-11)14-4-6-19/h8,19H,2-7H2,1H3,(H3,13,14,15,16)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -2.50036  SlogP: 0.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125305  Sterimol/B1: 2.44011  Sterimol/B2: 3.1096  Sterimol/B3: 6.05492
  Sterimol/B4: 7.2284  Sterimol/L: 14.2907 
 
 Surface and Volume Properties
  Accessible surface: 539.26  Positive charged surface: 402.054  Negative charged surface: 137.206  Volume: 270.375
  Hydrophobic surface: 279.214  Hydrophilic surface: 260.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.