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PUBCHEM-ZINC02013040

 MMsINC code: MMs02850318
Type: Neutral
Formula: C12H23N5
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)C(C)C
InChI:   InChI=1/C12H23N5/c1-7(2)10-15-11(13-8(3)4)17-12(16-10)14-9(5)6/h7-9H,1-6H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-45.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -2.95127  SlogP: 2.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151372  Sterimol/B1: 2.35486  Sterimol/B2: 4.89088  Sterimol/B3: 4.97041
  Sterimol/B4: 6.72092  Sterimol/L: 12.6176 
 
 Surface and Volume Properties
  Accessible surface: 520.676  Positive charged surface: 388.266  Negative charged surface: 132.41  Volume: 257.75
  Hydrophobic surface: 328.035  Hydrophilic surface: 192.641
 
 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.