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PUBCHEM-ZINC02013046

 MMsINC code: MMs02850323
Type: Neutral
Formula: C12H23N5
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)CCC
InChI:   InChI=1/C12H23N5/c1-6-7-10-15-11(13-8(2)3)17-12(16-10)14-9(4)5/h8-9H,6-7H2,1-5H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-49.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -3.26472  SlogP: 2.46467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105644  Sterimol/B1: 3.11863  Sterimol/B2: 3.6222  Sterimol/B3: 5.93868
  Sterimol/B4: 6.02105  Sterimol/L: 13.1145 
 
 Surface and Volume Properties
  Accessible surface: 523.52  Positive charged surface: 392.549  Negative charged surface: 130.971  Volume: 259.625
  Hydrophobic surface: 340.362  Hydrophilic surface: 183.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.