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SIAL-ZINC04566809

 MMsINC code: MMs03923595
Type: Neutral
Formula: C7H10N6
SMILES:   n1c(nc(nc1N1CC1)N)N1CC1
InChI:   InChI=1/C7H10N6/c8-5-9-6(12-1-2-12)11-7(10-5)13-3-4-13/h1-4H2,(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=97.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -2.1288  SlogP: -0.9062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780981  Sterimol/B1: 2.47968  Sterimol/B2: 3.04048  Sterimol/B3: 3.66071
  Sterimol/B4: 5.08434  Sterimol/L: 11.4837 
 
 Surface and Volume Properties
  Accessible surface: 379.177  Positive charged surface: 229.298  Negative charged surface: 149.879  Volume: 165.75
  Hydrophobic surface: 242.731  Hydrophilic surface: 136.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.