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IFLAB-ZINC05250451

 MMsINC code: MMs02082088
Type: Neutral
Formula: C7H10N6
SMILES:   n1cnc2n(nnc2c1NC)CC
InChI:   InChI=1/C7H10N6/c1-3-13-7-5(11-12-13)6(8-2)9-4-10-7/h4H,3H2,1-2H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=29.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.15296  SlogP: 0.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497161  Sterimol/B1: 2.05986  Sterimol/B2: 3.43933  Sterimol/B3: 3.84949
  Sterimol/B4: 4.59743  Sterimol/L: 12.7263 
 
 Surface and Volume Properties
  Accessible surface: 377.216  Positive charged surface: 291.828  Negative charged surface: 85.3875  Volume: 165.5
  Hydrophobic surface: 218.359  Hydrophilic surface: 158.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.