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IBS-ZINC04306233

 MMsINC code: MMs01883721
Type: Neutral
Formula: C7H12N6O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])NC
InChI:   InChI=1/C7H12N6O3/c1-9-7-11-5(8)4(13(15)16)6(12-7)10-2-3-14/h14H,2-3H2,1H3,(H4,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=12.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.212 g/mol  logS: -1.41349  SlogP: -0.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378331  Sterimol/B1: 2.49393  Sterimol/B2: 2.70904  Sterimol/B3: 3.01875
  Sterimol/B4: 6.91788  Sterimol/L: 12.5133 
 
 Surface and Volume Properties
  Accessible surface: 434.686  Positive charged surface: 320.896  Negative charged surface: 113.79  Volume: 193.5
  Hydrophobic surface: 176.246  Hydrophilic surface: 258.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.