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PUBCHEM-ZINC02034644

 MMsINC code: MMs02860683
Type: Neutral
Formula: C12H23N5
SMILES:   n1c(nc(nc1NC(CC)C)NC(CC)C)C
InChI:   InChI=1/C12H23N5/c1-6-8(3)13-11-15-10(5)16-12(17-11)14-9(4)7-2/h8-9H,6-7H2,1-5H3,(H2,13,14,15,16,17)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-47.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -2.95127  SlogP: 2.60082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127701  Sterimol/B1: 2.17198  Sterimol/B2: 2.25203  Sterimol/B3: 5.54673
  Sterimol/B4: 6.55419  Sterimol/L: 14.3578 
 
 Surface and Volume Properties
  Accessible surface: 525.586  Positive charged surface: 392.386  Negative charged surface: 133.2  Volume: 259.125
  Hydrophobic surface: 371.626  Hydrophilic surface: 153.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.