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IFLAB-ZINC04941856

 MMsINC code: MMs02069010
Type: Neutral
Formula: C9H14N6
SMILES:   n1cnc2n(nnc2c1NCC(C)C)C
InChI:   InChI=1/C9H14N6/c1-6(2)4-10-8-7-9(12-5-11-8)15(3)14-13-7/h5-6H,4H2,1-3H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=34.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.5565  SlogP: 1.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370083  Sterimol/B1: 2.4386  Sterimol/B2: 2.50024  Sterimol/B3: 3.56926
  Sterimol/B4: 6.12506  Sterimol/L: 14.1228 
 
 Surface and Volume Properties
  Accessible surface: 433.942  Positive charged surface: 325.404  Negative charged surface: 108.538  Volume: 201.625
  Hydrophobic surface: 261.04  Hydrophilic surface: 172.902
 
 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.