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PUBCHEM-ZINC05650468

 MMsINC code: MMs03336756
Type: Neutral
Formula: C9H14N6
SMILES:   n1c(nc(nc1NC(C)C)NCC)C#N
InChI:   InChI=1/C9H14N6/c1-4-11-8-13-7(5-10)14-9(15-8)12-6(2)3/h6H,4H2,1-3H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-45.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -2.41098  SlogP: 0.995384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498148  Sterimol/B1: 2.56006  Sterimol/B2: 3.21327  Sterimol/B3: 3.35134
  Sterimol/B4: 7.29099  Sterimol/L: 14.3214 
 
 Surface and Volume Properties
  Accessible surface: 456.126  Positive charged surface: 328.159  Negative charged surface: 127.967  Volume: 204.875
  Hydrophobic surface: 211.544  Hydrophilic surface: 244.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.