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IFLAB-ZINC05250454

 MMsINC code: MMs02082091
Type: Neutral
Formula: C9H14N6
SMILES:   n1cnc2n(nnc2c1NC(C)C)CC
InChI:   InChI=1/C9H14N6/c1-4-15-9-7(13-14-15)8(10-5-11-9)12-6(2)3/h5-6H,4H2,1-3H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=31.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.80738  SlogP: 1.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063913  Sterimol/B1: 2.41845  Sterimol/B2: 3.33413  Sterimol/B3: 3.92463
  Sterimol/B4: 4.97147  Sterimol/L: 13.9256 
 
 Surface and Volume Properties
  Accessible surface: 430.706  Positive charged surface: 309.953  Negative charged surface: 120.753  Volume: 203.75
  Hydrophobic surface: 245.788  Hydrophilic surface: 184.918
 
 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.